aldehyde 0.2.31 → 0.2.33

package/dist/bundle.022b9d9e54b55ad6267e.js

@@ -0,0 +1 @@
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t.bonds.forEach((function(t,r){e.has(t.begin)&&!e.has(t.end)?(n[t.begin]||(n[t.begin]=[]),n[t.begin].push(r)):e.has(t.end)&&!e.has(t.begin)&&(n[t.end]||(n[t.end]=[]),n[t.end].push(r))})),n}},{key:"bracketPos",value:function(t,e,n){var r=t.atoms,i=n?Object.values(n).flat():null;if(i&&2===i.length){var a=e.bonds.get(i[0]).getCenter(e),o=e.bonds.get(i[1]).getCenter(e);t.bracketDir=D.diff(o,a).normalized()}else t.bracketDir=new D(1,0);var s=t.bracketDir,l=null,c=[];r.forEach((function(t){var n=e.atoms.get(t),r=new D(n.pp),i=new D(.05*3,.05*3),a=new nt(r,r).extend(i,i);c.push(a)})),c.forEach((function(t){var e=null;[t.p0.x,t.p1.x].forEach((function(n){[t.p0.y,t.p1.y].forEach((function(t){var r=new D(n,t),i=new D(D.dot(r,s),D.dot(r,s.rotateSC(1,0)));e=e?e.include(i):new nt(i,i)}))})),l=l?nt.union(l,e):e}));var u=new D(.2,.4);l&&(l=l.extend(u,u)),t.bracketBox=l}},{key:"getBracketParameters",value:function(t,e,n,r,i,a){var o,s,l,c,u,h,d=[],f=Object.values(e),p=f.flat();return 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n.frags.has(e)}))}}]),t}();!function(t){t.OpenAngle="open-angle",t.FilledTriangle="filled-triangle",t.FilledBow="filled-bow",t.DashedOpenAngle="dashed-open-angle",t.Failed="failed",t.BothEndsFilledTriangle="both-ends-filled-triangle",t.EquilibriumFilledTriangle="equilibrium-filled-triangle",t.EquilibriumFilledHalfBow="equilibrium-filled-half-bow",t.EquilibriumOpenAngle="equilibrium-open-angle",t.UnbalancedEquilibriumFilledHalfBow="unbalanced-equilibrium-filled-half-bow",t.UnbalancedEquilibriumOpenHalfAngle="unbalanced-equilibrium-open-half-angle",t.UnbalancedEquilibriumLargeFilledHalfBow="unbalanced-equilibrium-large-filled-half-bow",t.UnbalancedEquilibriumFilledHalfTriangle="unbalanced-equilibrium-filled-half-triangle",t.EllipticalArcFilledBow="elliptical-arc-arrow-filled-bow",t.EllipticalArcFilledTriangle="elliptical-arc-arrow-filled-triangle",t.EllipticalArcOpenAngle="elliptical-arc-arrow-open-angle",t.EllipticalArcOpenHalfAngle="elliptical-arc-arrow-open-half-angle"}(lt||(lt={}));var pt,mt=function(){function t(e){if((0,r.Z)(this,t),this.pos=[],e.pos)for(var n=0;n<e.pos.length;n++){var i=e.pos[n];this.pos[n]=i?new D(e.pos[n]):new D}var a;this.mode=e.mode,t.isElliptical(this)&&(this.height=null!==(a=e.height)&&void 0!==a?a:2)}return(0,i.Z)(t,[{key:"clone",value:function(){return new t(this)}},{key:"center",value:function(){return D.centre(this.pos[0],this.pos[1])}}],[{key:"isElliptical",value:function(t){return[lt.EllipticalArcFilledBow,lt.EllipticalArcFilledTriangle,lt.EllipticalArcOpenHalfAngle,lt.EllipticalArcOpenAngle].includes(t.mode)}}]),t}(),vt=function(){function t(e){(0,r.Z)(this,t),this.pp=null!=e&&e.pp?new D(e.pp):new D}return(0,i.Z)(t,[{key:"clone",value:function(){return new t(this)}}]),t}(),gt=function(){function t(){(0,r.Z)(this,t),this.parent=new Map,this.children=new Map,this.children.set(-1,[]),this.atomSets=new Map}return(0,i.Z)(t,[{key:"getSGroupsBFS",value:function(){for(var t=[],e=Array.from(this.children.get(-1));e.length>0;){var n=e.shift();if("number"!=typeof n)break;var r=this.children.get(n);if(void 0===r)break;r.forEach((function(t){e.push(t)})),t.push(n)}return t}},{key:"getAtomSetRelations",value:function(t,e){var n=this,r=new Map,i=new Map;this.atomSets.delete(t),this.atomSets.forEach((function(t,n){i.set(n,t.isSuperset(e)),r.set(n,e.isSuperset(t)&&!t.equals(e))}));var a=Array.from(this.atomSets.keys()).filter((function(t){if(!i.get(t))return!1;var e=n.children.get(t);return e&&e.findIndex((function(t){return i.get(t)}))<0}));return{children:Array.from(this.atomSets.keys()).filter((function(t){return r.get(t)&&!r.get(n.parent.get(t))})),parent:0===a.length?-1:a[0]}}},{key:"getPathToRoot",value:function(t){for(var e=[],n=t;n>=0;n=this.parent.get(n))e.push(n);return e}},{key:"insert",value:function(t,e,n){var r,i=this,a=t.id,o=t.atoms;if(s()(!this.parent.has(a),"sgid already present in the forest"),s()(!this.children.has(a),"sgid already present in the forest"),!e||!n){var l=this.getAtomSetRelations(a,new F(o));e=l.parent,n=l.children}return n.forEach((function(t){i.resetParentLink(t,a)})),this.children.set(a,n.filter((function(t){return i.parent.get(t)}))),this.parent.set(a,e),null===(r=this.children.get(e))||void 0===r||r.push(a),this.atomSets.set(a,new F(o)),{parent:e,children:n}}},{key:"resetParentLink",value:function(t,e){var n=this.parent.get(t);if(void 0!==n){var r=this.children.get(n);if(r){var i=r.indexOf(t);r.splice(i,1),this.parent.set(t,e)}}}},{key:"remove",value:function(t){var e,n=this;s()(this.parent.has(t),"sgid is not in the forest"),s()(this.children.has(t),"sgid is not in the forest");var r=this.parent.get(t),i=this.children.get(r);null===(e=this.children.get(t))||void 0===e||e.forEach((function(t){var e;n.parent.set(t,r),null===(e=n.children.get(r))||void 0===e||e.push(t)}));var a=i.indexOf(t);i.splice(a,1),this.children.delete(t),this.parent.delete(t),this.atomSets.delete(t)}}]),t}();!function(t){t.ellipse="ellipse",t.rectangle="rectangle",t.line="line"}(pt||(pt={}));var yt=function(){function t(e){if((0,r.Z)(this,t),this.pos=[],null!=e&&e.pos)for(var n=0;n<e.pos.length;n++){var i=e.pos[n];this.pos[n]=i?new D(e.pos[n]):new D}this.mode=(null==e?void 0:e.mode)||pt.line}return(0,i.Z)(t,[{key:"clone",value:function(){return new t(this)}},{key:"center",value:function(){return this.mode===pt.rectangle?D.centre(this.pos[0],this.pos[1]):this.pos[0]}}]),t}();function bt(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return xt(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?xt(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}function xt(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}var wt=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(){var t;(0,r.Z)(this,s);for(var e=arguments.length,n=new Array(e),i=0;i<e;i++)n[i]=arguments[i];return t=o.call.apply(o,[this].concat(n)),(0,a.Z)((0,v.Z)(t),"nextId",0),t}return(0,i.Z)(s,[{key:"add",value:function(t){var e=this.nextId++;return(0,g.Z)((0,u.Z)(s.prototype),"set",this).call(this,e,t),e}},{key:"newId",value:function(){return this.nextId++}},{key:"keyOf",value:function(t){var e,n=bt(this.entries());try{for(n.s();!(e=n.n()).done;){var r=(0,m.Z)(e.value,2),i=r[0];if(r[1]===t)return i}}catch(t){n.e(t)}finally{n.f()}return null}},{key:"find",value:function(t){var e,n=bt(this.entries());try{for(n.s();!(e=n.n()).done;){var r=(0,m.Z)(e.value,2),i=r[0];if(t(i,r[1]))return i}}catch(t){n.e(t)}finally{n.f()}return null}},{key:"filter",value:function(t){return new s(Array.from(this).filter((function(e){var n=(0,m.Z)(e,2),r=n[0],i=n[1];return t(r,i)})))}},{key:"some",value:function(t){var e,n=bt(this.values());try{for(n.s();!(e=n.n()).done;)if(t(e.value))return!0}catch(t){n.e(t)}finally{n.f()}return!1}}]),s}((0,h.Z)(Map));function Et(t,e){for(var n=0;n<t.length;++n)if(t[n]===e)return!1;return t.push(e),!0}var St,Rt=function(){function t(){(0,r.Z)(this,t),this.atoms=new wt,this.bonds=new wt,this.sgroups=new wt,this.halfBonds=new wt,this.loops=new wt,this.isReaction=!1,this.rxnArrows=new wt,this.rxnPluses=new wt,this.frags=new wt,this.rgroups=new wt,this.name="",this.abbreviation="",this.sGroupForest=new gt,this.simpleObjects=new wt,this.texts=new wt,this.functionalGroups=new wt,this.highlights=new wt}return(0,i.Z)(t,[{key:"hasRxnProps",value:function(){return!(!this.atoms.find((function(t,e){return e.hasRxnProps()}))&&!this.bonds.find((function(t,e){return e.hasRxnProps()})))}},{key:"hasRxnArrow",value:function(){return this.rxnArrows.size>=1}},{key:"hasRxnPluses",value:function(){return this.rxnPluses.size>0}},{key:"isRxn",value:function(){return this.hasRxnArrow()||this.hasRxnPluses()}},{key:"isBlank",value:function(){return 0===this.atoms.size&&0===this.rxnArrows.size&&0===this.rxnPluses.size&&0===this.simpleObjects.size&&0===this.texts.size}},{key:"clone",value:function(e,n,r,i,a,o){return this.mergeInto(new t,e,n,r,!1,i,a,o)}},{key:"getScaffold",value:function(){var t=this,e=new F;return this.atoms.forEach((function(t,n){e.add(n)})),this.rgroups.forEach((function(n){n.frags.forEach((function(n,r){t.atoms.forEach((function(t,n){t.fragment===r&&e.delete(n)}))}))})),this.clone(e)}},{key:"getFragmentIds",value:function(t){var e=new F;return this.atoms.forEach((function(n,r){n.fragment===t&&e.add(r)})),e}},{key:"getFragment",value:function(t){return this.clone(this.getFragmentIds(t),null,!0)}},{key:"mergeInto",value:function(t,e,n,r,i,a,o,s){var l=this;e=e||new F(this.atoms.keys()),n=n||new F(this.bonds.keys()),o=o||new F(this.simpleObjects.keys()),s=s||new F(this.texts.keys()),a=a||new Map,n=n.filter((function(t){var n=l.bonds.get(t);return e.has(n.begin)&&e.has(n.end)}));var c=new F;this.atoms.forEach((function(t,n){e.has(n)&&c.add(t.fragment)}));var u=new Map;this.frags.forEach((function(e,n){c.has(n)&&u.set(n,t.frags.add(null))}));var h=[];this.rgroups.forEach((function(e,n){var r=i;if(r||(e.frags.forEach((function(t,e){h.push(e),c.has(e)&&(r=!0)})),r)){var a=t.rgroups.get(n);a?e.frags.forEach((function(t,e){h.push(e),c.has(e)&&a.frags.add(u.get(e))})):t.rgroups.set(n,e.clone(u))}})),this.atoms.forEach((function(n,r){e.has(r)&&-1===h.indexOf(n.fragment)&&a.set(r,t.atoms.add(n.clone(u)))})),this.atoms.forEach((function(n,r){e.has(r)&&-1!==h.indexOf(n.fragment)&&a.set(r,t.atoms.add(n.clone(u)))})),u.forEach((function(e,n){var r=l.frags.get(n);r&&r instanceof J&&t.frags.set(e,l.frags.get(n).clone(a))}));var d=new Map;return this.bonds.forEach((function(e,r){n.has(r)&&d.set(r,t.bonds.add(e.clone(a)))})),this.sgroups.forEach((function(n){if(!n.atoms.some((function(t){return!e.has(t)}))){n=it.clone(n,a);var r=t.sgroups.add(n);n.id=r,n.atoms.forEach((function(e){var n=t.atoms.get(e);n&&n.sgs.add(r)})),"DAT"===n.type?t.sGroupForest.insert(n,-1,[]):t.sGroupForest.insert(n)}})),this.functionalGroups.forEach((function(e){e=ut.clone(e),t.functionalGroups.add(e)})),o.forEach((function(e){t.simpleObjects.add(l.simpleObjects.get(e).clone())})),s.forEach((function(e){t.texts.add(l.texts.get(e).clone())})),r||(t.isReaction=this.isReaction,this.rxnArrows.forEach((function(e){t.rxnArrows.add(e.clone())})),this.rxnPluses.forEach((function(e){t.rxnPluses.add(e.clone())}))),t.name=this.name,t}},{key:"prepareLoopStructure",value:function(){this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())),this.findLoops()}},{key:"atomAddToSGroup",value:function(t,e){it.addAtom(this.sgroups.get(t),e),this.atoms.get(e).sgs.add(t)}},{key:"calcConn",value:function(t){for(var e=0,n=0;n<t.neighbors.length;++n){var r=this.halfBonds.get(t.neighbors[n]);switch(this.bonds.get(r.bid).type){case Y.PATTERN.TYPE.SINGLE:e+=1;break;case Y.PATTERN.TYPE.DOUBLE:e+=2;break;case Y.PATTERN.TYPE.TRIPLE:e+=3;break;case Y.PATTERN.TYPE.DATIVE:case Y.PATTERN.TYPE.HYDROGEN:break;case Y.PATTERN.TYPE.AROMATIC:return 1===t.neighbors.length?[-1,!0]:[t.neighbors.length,!0];default:return[-1,!1]}}return[e,!1]}},{key:"findBondId",value:function(t,e){return this.bonds.find((function(n,r){return r.begin===t&&r.end===e||r.begin===e&&r.end===t}))}},{key:"initNeighbors",value:function(){var t=this;this.atoms.forEach((function(t){t.neighbors=[]})),this.bonds.forEach((function(e){var n=t.atoms.get(e.begin),r=t.atoms.get(e.end);n.neighbors.push(e.hb1),r.neighbors.push(e.hb2)}))}},{key:"bondInitHalfBonds",value:function(t,e){(e=e||this.bonds.get(t)).hb1=2*t,e.hb2=2*t+1,this.halfBonds.set(e.hb1,new ht(e.begin,e.end,t)),this.halfBonds.set(e.hb2,new ht(e.end,e.begin,t));var n=this.halfBonds.get(e.hb1),r=this.halfBonds.get(e.hb2);n.contra=e.hb2,r.contra=e.hb1}},{key:"halfBondUpdate",value:function(t){var e=this.halfBonds.get(t),n=this.atoms.get(e.begin).pp,r=this.atoms.get(e.end).pp,i=D.diff(r,n).normalized();e.dir=D.dist(r,n)>1e-4?i:new D(1,0),e.norm=e.dir.turnLeft(),e.ang=e.dir.oxAngle(),e.loop<0&&(e.loop=-1)}},{key:"initHalfBonds",value:function(){var t=this;this.halfBonds.clear(),this.bonds.forEach((function(e,n){t.bondInitHalfBonds(n,e)}))}},{key:"setHbNext",value:function(t,e){this.halfBonds.get(this.halfBonds.get(t).contra).next=e}},{key:"halfBondSetAngle",value:function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);r.rightCos=D.dot(r.dir,n.dir),n.leftCos=D.dot(r.dir,n.dir),r.rightSin=D.cross(r.dir,n.dir),n.leftSin=D.cross(r.dir,n.dir),n.leftNeighbor=e,r.rightNeighbor=t}},{key:"atomAddNeighbor",value:function(t){var e,n=this.halfBonds.get(t),r=this.atoms.get(n.begin);for(e=0;e<r.neighbors.length&&!(this.halfBonds.get(r.neighbors[e]).ang>n.ang);++e);r.neighbors.splice(e,0,t);var i=r.neighbors[(e+1)%r.neighbors.length],a=r.neighbors[(e+r.neighbors.length-1)%r.neighbors.length];this.setHbNext(a,t),this.setHbNext(t,i),this.halfBondSetAngle(t,a),this.halfBondSetAngle(i,t)}},{key:"atomSortNeighbors",value:function(t){var e=this,n=this.atoms.get(t),r=this.halfBonds;n.neighbors.sort((function(t,e){return r.get(t).ang-r.get(e).ang})).forEach((function(t,r){var i=n.neighbors[(r+1)%n.neighbors.length];e.halfBonds.get(e.halfBonds.get(t).contra).next=i,e.halfBondSetAngle(i,t)}))}},{key:"sortNeighbors",value:function(t){var e=this;t?t.forEach((function(t){e.atomSortNeighbors(t)})):this.atoms.forEach((function(t,n){e.atomSortNeighbors(n)}))}},{key:"atomUpdateHalfBonds",value:function(t){var e=this;this.atoms.get(t).neighbors.forEach((function(t){e.halfBondUpdate(t),e.halfBondUpdate(e.halfBonds.get(t).contra)}))}},{key:"updateHalfBonds",value:function(t){var e=this;t?t.forEach((function(t){e.atomUpdateHalfBonds(t)})):this.atoms.forEach((function(t,n){e.atomUpdateHalfBonds(n)}))}},{key:"sGroupsRecalcCrossBonds",value:function(){var t=this;this.sgroups.forEach((function(t){t.xBonds=[],t.neiAtoms=[]})),this.bonds.forEach((function(e,n){var r=t.atoms.get(e.begin),i=t.atoms.get(e.end);r.sgs.forEach((function(r){if(!i.sgs.has(r)){var a=t.sgroups.get(r);a.xBonds.push(n),Et(a.neiAtoms,e.end)}})),i.sgs.forEach((function(i){if(!r.sgs.has(i)){var a=t.sgroups.get(i);a.xBonds.push(n),Et(a.neiAtoms,e.begin)}}))}))}},{key:"sGroupDelete",value:function(t){var e=this;this.sgroups.get(t).atoms.forEach((function(n){e.atoms.get(n).sgs.delete(t)})),this.sGroupForest.remove(t),this.sgroups.delete(t)}},{key:"atomSetPos",value:function(t,e){this.atoms.get(t).pp=e}},{key:"rxnPlusSetPos",value:function(t,e){this.rxnPluses.get(t).pp=e}},{key:"rxnArrowSetPos",value:function(t,e){var n=this.rxnArrows.get(t);n&&(n.pos=e)}},{key:"simpleObjectSetPos",value:function(t,e){this.simpleObjects.get(t).pos=e}},{key:"textSetPosition",value:function(t,e){var n=this.texts.get(t);n&&(n.position=e)}},{key:"getCoordBoundingBox",value:function(t){var e=null;function n(t){e?t instanceof Array?t.forEach((function(t){e.min=D.min(e.min,t),e.max=D.max(e.max,t)})):(e.min=D.min(e.min,t),e.max=D.max(e.max,t)):e={min:t,max:t}}var r=!t||0===t.size;return this.atoms.forEach((function(e,i){(r||t.has(i))&&n(e.pp)})),r&&(this.rxnPluses.forEach((function(t){n(t.pp)})),this.rxnArrows.forEach((function(t){n(t.pos)})),this.simpleObjects.forEach((function(t){n(t.pos)})),this.texts.forEach((function(t){n(t.position)}))),!e&&r&&(e={min:new D(0,0),max:new D(1,1)}),e}},{key:"getCoordBoundingBoxObj",value:function(){var t=null;return this.atoms.forEach((function(e){var n;n=e.pp,t?(t.min=D.min(t.min,n),t.max=D.max(t.max,n)):t={min:new D(n),max:new D(n)}})),t}},{key:"getBondLengthData",value:function(){var t=this,e=0,n=0;return this.bonds.forEach((function(r){e+=D.dist(t.atoms.get(r.begin).pp,t.atoms.get(r.end).pp),n++})),{cnt:n,totalLength:e}}},{key:"getAvgBondLength",value:function(){var t=this.getBondLengthData();return t.cnt>0?t.totalLength/t.cnt:-1}},{key:"getAvgClosestAtomDistance",value:function(){var t,e,n,r=0,i=0,a=Array.from(this.atoms.keys());for(e=0;e<a.length;++e){for(t=-1,n=0;n<a.length;++n)n!==e&&(i=D.dist(this.atoms.get(a[n]).pp,this.atoms.get(a[e]).pp),(t<0||t>i)&&(t=i));r+=t}return a.length>0?r/a.length:-1}},{key:"checkBondExists",value:function(t,e){return void 0!==this.bonds.find((function(n,r){return r.begin===t&&r.end===e||r.end===t&&r.begin===e}))}},{key:"findConnectedComponent",value:function(t){for(var e=this,n=[t],r=new F;n.length>0;){var i=n.pop();r.add(i),this.atoms.get(i).neighbors.forEach((function(t){var i=e.halfBonds.get(t).end;r.has(i)||n.push(i)}))}return r}},{key:"findConnectedComponents",value:function(t){var e=this;this.halfBonds.size||(this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())));var n=new F,r=[];return this.atoms.forEach((function(i,a){if((t||i.fragment<0)&&!n.has(a)){var o=e.findConnectedComponent(a);r.push(o),n=n.union(o)}})),r}},{key:"markFragment",value:function(t){var e=this,n=new J,r=this.frags.add(n);t.forEach((function(t){var i=e.atoms.get(t);i.stereoLabel&&n.updateStereoAtom(e,t,r,!0),i.fragment=r}))}},{key:"markFragments",value:function(){var t=this;this.findConnectedComponents().forEach((function(e){t.markFragment(e)}))}},{key:"scale",value:function(t){var e=this;1!==t&&(this.atoms.forEach((function(e){e.pp=e.pp.scaled(t)})),this.rxnPluses.forEach((function(e){e.pp=e.pp.scaled(t)})),this.rxnArrows.forEach((function(e){e.pos=e.pos.map((function(e){return e.scaled(t)}))})),this.sgroups.forEach((function(e){e.pp=e.pp?e.pp.scaled(t):null})),this.texts.forEach((function(n){e.rxnArrows.size&&(n.pos=n.pos.map((function(e){return e.scaled(t)})),n.position=n.position.scaled(t))})))}},{key:"rescale",value:function(){var t=this.getAvgBondLength();t<0&&!this.isReaction&&(t=this.getAvgClosestAtomDistance()),t<.001&&(t=1);var e=1/t;this.scale(e)}},{key:"loopHasSelfIntersections",value:function(t){for(var e=0;e<t.length;++e)for(var n=this.halfBonds.get(t[e]),r=this.atoms.get(n.begin).pp,i=this.atoms.get(n.end).pp,a=new F([n.begin,n.end]),o=e+2;o<t.length;++o){var s=this.halfBonds.get(t[o]);if(!a.has(s.begin)&&!a.has(s.end)){var l=this.atoms.get(s.begin).pp,c=this.atoms.get(s.end).pp;if(nt.segmentIntersection(r,i,l,c))return!0}}return!1}},{key:"partitionLoop",value:function(t){for(var e=[],n=!0;n;){var r={};n=!1;for(var i=0;i<t.length;++i){var a=t[i],o=this.halfBonds.get(a).begin,s=this.halfBonds.get(a).end;if(s in r){var l=r[s],c=t.slice(l,i+1);e.push(c),i<t.length&&t.splice(l,i-l+1),n=!0;break}r[o]=i}n||e.push(t)}return e}},{key:"halfBondAngle",value:function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);return Math.atan2(D.cross(n.dir,r.dir),D.dot(n.dir,r.dir))}},{key:"loopIsConvex",value:function(t){var e=this;return t.every((function(t,n,r){return e.halfBondAngle(t,r[(n+1)%r.length])<=0}))}},{key:"loopIsInner",value:function(t){var e=this,n=2*Math.PI;return t.forEach((function(t,r,i){var a=i[(r+1)%i.length],o=e.halfBonds.get(a),s=e.halfBondAngle(t,a);n+=o.contra===t?Math.PI:s})),Math.abs(n)<Math.PI}},{key:"findLoops",value:function(){var t,e,n,r=this,i=[],a=new F;return this.halfBonds.forEach((function(o,s){if(-1===o.loop)for(t=s,e=0,n=[];e<=r.halfBonds.size;t=r.halfBonds.get(t).next,++e){if(e>0&&t===s){r.partitionLoop(n).forEach((function(t){var e;r.loopIsInner(t)&&!r.loopHasSelfIntersections(t)?(e=Math.min.apply(Math,(0,d.Z)(t)),r.loops.set(e,new dt(t,r,r.loopIsConvex(t)))):e=-2,t.forEach((function(t){r.halfBonds.get(t).loop=e,a.add(r.halfBonds.get(t).bid)})),e>=0&&i.push(e)}));break}n.push(t)}})),{newLoops:i,bondsToMark:Array.from(a)}}},{key:"calcImplicitHydrogen",value:function(t){var e=this.atoms.get(t),n=this.calcConn(e),r=(0,m.Z)(n,2),i=r[0],a=r[1],o=i;if(e.badConn=!1,a)if("C"===e.label&&0===e.charge){if(3===i)return void(e.implicitH=-U(e.radical));if(2===i)return void(e.implicitH=1-U(e.radical))}else{if("O"===e.label&&0===e.charge||"N"===e.label&&0===e.charge&&3===i||"N"===e.label&&1===e.charge&&3===i||"S"===e.label&&0===e.charge&&3===i)return void(e.implicitH=0);e.hasImplicitH||o++}if(o<0||e.isQuery())e.implicitH=0;else if(e.explicitValence>=0){var s=L.get(e.label);e.implicitH=s?e.explicitValence-e.calcValenceMinusHyd(o):0,e.implicitH<0&&(e.implicitH=0,e.badConn=!0)}else e.calcValence(o)}},{key:"setImplicitHydrogen",value:function(t){var e=this;this.sgroups.forEach((function(t){"MRV_IMPLICIT_H"===t.data.fieldName&&(e.atoms.get(t.atoms[0]).hasImplicitH=!0)})),t?t.forEach((function(t){e.atoms.get(t)&&e.calcImplicitHydrogen(t)})):this.atoms.forEach((function(t,n){e.calcImplicitHydrogen(n)}))}},{key:"atomGetNeighbors",value:function(t){var e,n=this;return null===(e=this.atoms.get(t))||void 0===e?void 0:e.neighbors.map((function(t){var e=n.halfBonds.get(t);return{aid:e.end,bid:e.bid}}))}},{key:"getComponents",value:function(){var t=this,e=this.findConnectedComponents(!0),n=[],r=null;this.rxnArrows.forEach((function(t){r=t.center().x})),this.rxnPluses.forEach((function(t){n.push(t.pp.x)})),null!==r&&n.push(r),n.sort((function(t,e){return t-e}));var i=[];e.forEach((function(e){for(var r=t.getCoordBoundingBox(e),a=D.lc2(r.min,.5,r.max,.5),o=0;a.x>n[o];)++o;i[o]=i[o]||new F,i[o]=i[o].union(e)}));var a=[],o=[];return i.forEach((function(e){e&&(1===t.defineRxnFragmentTypeForAtomset(e,r||0)?a.push(e):o.push(e))})),{reactants:a,products:o}}},{key:"defineRxnFragmentTypeForAtomset",value:function(t,e){var n=this.getCoordBoundingBox(t);return D.lc2(n.min,.5,n.max,.5).x<e?1:2}},{key:"getBondFragment",value:function(t){var e,n,r=null===(e=this.bonds.get(t))||void 0===e?void 0:e.begin;return r&&(null===(n=this.atoms.get(r))||void 0===n?void 0:n.fragment)}},{key:"bindSGroupsToFunctionalGroups",value:function(){var t=this;this.sgroups.forEach((function(e){ut.isFunctionalGroup(e)&&t.functionalGroups.add(new ut(e))}))}}]),t}();!function(t){t.Bold="BOLD",t.Italic="ITALIC",t.Subscript="SUBSCRIPT",t.Superscript="SUPERSCRIPT",t.FontSize="CUSTOM_FONT_SIZE"}(St||(St={}));var At,Ot=function(){function t(e){var n;(0,r.Z)(this,t),this.pos=(n=null==e?void 0:e.pos)&&n.length?n.map((function(t){return new D(t)})):[new D,new D,new D,new D],this.content=(null==e?void 0:e.content)||"",this.position=null!=e&&e.position?new D(e.position):new D}return(0,i.Z)(t,[{key:"setPos",value:function(t){this.pos=t||[]}},{key:"clone",value:function(){return new t(this)}}]),t}(),Pt=(0,i.Z)((function t(e){(0,r.Z)(this,t);var n=e.atoms,i=e.bonds,a=e.color;this.color=a,this.atoms=n,this.bonds=i})),kt=function(t){if("object"===(0,y.Z)(t)&&t.y){var e=(0,b.cloneDeep)(t);return e.y=-e.y,e}},Tt=function(t){return(0,b.cloneDeepWith)(t,kt)};function Bt(t,e,n,r){null==n||n===r||Array.isArray(n)&&0===n.length||(t[e]=n)}function Zt(t){return("number"==typeof t?t:parseFloat(t)).toFixed(8)}!function(t){t.LOADING="LOADING",t.SUCCESS="SUCCESS",t.FAILURE="FAILURE"}(At||(At={}));var Ct,Mt=(Ct=(0,x.Z)(E().mark((function t(e,n){var r;return E().wrap((function(t){for(;;)switch(t.prev=t.next){case 0:return n.emit(At.LOADING),t.prev=1,t.next=4,e();case 4:return r=t.sent,n.emit(At.SUCCESS),t.abrupt("return",r);case 9:return t.prev=9,t.t0=t.catch(1),n.emit(At.FAILURE),t.abrupt("return",void 0);case 13:case"end":return t.stop()}}),t,null,[[1,9]])}))),function(t,e){return Ct.apply(this,arguments)});function Lt(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function It(t){var e={atoms:Array.from(t.atoms.values()).map((function(t){return"R#"===t.label?function(t){var e={type:"rg-label"};return Bt(e,"location",[t.pp.x,-t.pp.y,t.pp.z]),Bt(e,"attachmentPoints",t.attpnt,0),Bt(e,"$refs",function(t){var e,n,r=[];for(e=0;e<32;e++)t&1<<e&&(n=e+1,r.push(n));return r}(t.rglabel).map((function(t){return"rg-".concat(t)}))),e}(t):"L#"===t.label?(Bt(n={type:"atom-list"},"location",[(e=t).pp.x,-e.pp.y,e.pp.z]),Bt(n,"attachmentPoints",e.attpnt,0),Bt(n,"elements",e.atomList.labelList()),Bt(n,"notList",e.atomList.notList,!1),n):function(t){var e={};return Bt(e,"label",t.label),Bt(e,"alias",t.alias),Bt(e,"location",[t.pp.x,-t.pp.y,t.pp.z]),Bt(e,"charge",t.charge,0),Bt(e,"explicitValence",t.explicitValence,-1),Bt(e,"isotope",t.isotope,0),Bt(e,"radical",t.radical,0),Bt(e,"attachmentPoints",t.attpnt,0),Bt(e,"stereoLabel",t.stereoLabel,null),Bt(e,"stereoParity",t.stereoCare,0),Bt(e,"weight",t.weight,0),Bt(e,"ringBondCount",t.ringBondCount,0),Bt(e,"substitutionCount",t.substitutionCount,0),Bt(e,"unsaturatedAtom",!!t.unsaturatedAtom,!1),Bt(e,"hCount",t.hCount,0),Bt(e,"mapping",parseInt(t.aam),0),Bt(e,"invRet",t.invRet,0),Bt(e,"exactChangeFlag",!!t.exactChangeFlag,!1),e}(t);var e,n}))};0!==t.bonds.size&&(e.bonds=Array.from(t.bonds.values()).map(Nt)),0!==t.sgroups.size&&(e.sgroups=Array.from(t.sgroups.values()).map((function(e){return function(t,e){var n={};switch(Bt(n,"type",e.type),Bt(n,"atoms",e.atoms),e.type){case"GEN":break;case"MUL":Bt(n,"mul",e.data.mul||1);break;case"SRU":Bt(n,"subscript",e.data.subscript||"n"),Bt(n,"connectivity",e.data.connectivity.toUpperCase()||"ht");break;case"SUP":Bt(n,"name",e.data.name||""),Bt(n,"expanded",e.data.expanded),Bt(n,"id",e.id);break;case"DAT":var r=e.data;Bt(n,"placement",r.absolute,!0),Bt(n,"display",r.attached,!1),Bt(n,"context",r.context),Bt(n,"fieldName",r.fieldName),Bt(n,"fieldData",r.fieldValue),Bt(n,"bonds",it.getBonds(t,e))}return n}(t,e)})));var n=t.frags.get(0);return n&&Bt(e,"stereoFlagPosition",n.stereoFlagPosition,null),function(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Lt(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Lt(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}({type:"molecule"},e)}function Nt(t){var e={};return Bt(e,"type",t.type),Bt(e,"atoms",[t.begin,t.end]),Bt(e,"stereo",t.stereo,0),Bt(e,"topology",t.topology,0),Bt(e,"center",t.reactingCenterStatus,0),e}function Dt(t){var e=new Rt;return t.atoms.forEach((function(t){var n,r;"rg-label"===t.type&&e.atoms.add(function(t){var e,n,r={label:"R#"};return Bt(r,"pp",{x:t.location[0],y:-t.location[1],z:t.location[2]||0}),Bt(r,"attpnt",t.attachmentPoints),Bt(r,"rglabel",(e=t.$refs.map((function(t){return parseInt(t.slice(3))})),n=0,e.forEach((function(t){n|=1<<t-1})),n)),new V(r)}(t)),"atom-list"===t.type&&e.atoms.add(function(t){var e={label:"L#"};return Bt(e,"pp",{x:t.location[0],y:-t.location[1],z:t.location[2]||0}),Bt(e,"attpnt",t.attachmentPoints),Bt(e,"atomList",{ids:t.elements.map((function(t){var e;return null===(e=L.get(t))||void 0===e?void 0:e.number})).filter((function(t){return t})),notList:t.notList}),new V(e)}(t)),t.type||e.atoms.add((Bt(r={},"label",(n=t).label),Bt(r,"alias",n.alias),Bt(r,"pp",{x:n.location[0],y:-n.location[1],z:n.location[2]||0}),Bt(r,"charge",n.charge),Bt(r,"explicitValence",n.explicitValence),Bt(r,"isotope",n.isotope),Bt(r,"radical",n.radical),Bt(r,"attpnt",n.attachmentPoints),Bt(r,"stereoLabel",n.stereoLabel),Bt(r,"stereoParity",n.stereoParity),Bt(r,"weight",n.weight),Bt(r,"ringBondCount",n.ringBondCount),Bt(r,"substitutionCount",n.substitutionCount),Bt(r,"unsaturatedAtom",Number(Boolean(n.unsaturatedAtom))),Bt(r,"hCount",n.hCount),Bt(r,"aam",n.mapping),Bt(r,"invRet",n.invRet),Bt(r,"exactChangeFlag",Number(Boolean(n.exactChangeFlag))),new V(r)))})),t.bonds&&t.bonds.forEach((function(t){return e.bonds.add((Bt(r={},"type",(n=t).type),Bt(r,"topology",n.topology),Bt(r,"reactingCenterStatus",n.center),Bt(r,"stereo",n.stereo),Bt(r,"begin",n.atoms[0]),Bt(r,"end",n.atoms[1]),new Y(r)));var n,r})),t.sgroups&&t.sgroups.forEach((function(t){return e.sgroups.add(function(t){var e=new it(t.type);switch(Bt(e,"atoms",t.atoms),t.type){case"GEN":break;case"MUL":Bt(e.data,"mul",t.mul);break;case"SRU":Bt(e.data,"subscript",t.subscript),Bt(e.data,"connectivity",t.connectivity.toLowerCase());break;case"SUP":Bt(e.data,"name",t.name),Bt(e.data,"expanded",t.expanded),Bt(e,"id",t.id);break;case"DAT":Bt(e.data,"absolute",t.placement),Bt(e.data,"attached",t.display),Bt(e.data,"context",t.context),Bt(e.data,"fieldName",t.fieldName),Bt(e.data,"fieldValue",t.fieldData)}return e}(t))})),e.initHalfBonds(),e.initNeighbors(),e.markFragments(),e.bindSGroupsToFunctionalGroups(),e}function _t(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}function jt(t,e){var n=t.getCoordBoundingBox(e);return D.centre(n.min,n.max)}function Gt(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function Ft(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Gt(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Gt(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}function zt(t,e){var n={};return Bt(n,"number",t),Bt(n,"range",e.range,""),Bt(n,"resth",e.resth,!1),Bt(n,"ifthen",e.ifthen,0),n}var Ht={$schema:"http://json-schema.org/draft-07/schema#",title:"ket",description:"Ketcher format schema",type:"object",required:["root"],properties:{root:{type:"object",required:["nodes"],properties:{nodes:{type:"array",minItems:0,items:{oneOf:[{$ref:"#/definitions/simpleObject"},{$ref:"#/definitions/text"},{$ref:"#/definitions/arrow"},{$ref:"#/definitions/plus"},{type:"object",required:["$ref"],properties:{$ref:{type:"string",pattern:"^(mol\\d+|rg[1-9]\\d*)"}}}]}}}}},patternProperties:{"^rg[1-9]\\d*":{$ref:"#/definitions/rgroup"},"^mol\\d+":{$ref:"#/definitions/molecule"},"^header$":{$ref:"#/definitions/header"}},additionalProperties:!1,definitions:{header:{type:"object",properties:{moleculeName:{type:"string"}}},rsite:{type:"object",required:["type","location"],properties:{type:{const:"rg-label"},location:{type:"array",minItems:2,maxItems:3,items:{type:"number"}},$refs:{type:"array",items:{type:"string",pattern:"^rg-[1-9]\\d*"}},attachmentPoints:{type:"integer",enum:[0,1,2,3]}}},atom:{type:"object",required:["label"],properties:{label:{type:"string"},location:{type:"array",minItems:2,maxItems:3,items:{type:"number"}},charge:{type:"integer",minimum:-1e3,maximum:1e3},explicitValence:{type:"integer",enum:[-1,0,1,2,3,4,5,6,7,8,9,10,11,12]},isotope:{type:"integer",minimum:0,maximum:1e3},radical:{type:"integer",enum:[0,2,1,3]},attachmentPoints:{type:"integer",enum:[0,1,2,3]},stereoLabel:{type:"string",pattern:"(?:(?:^&|or)[0-9]+$)|(?:^abs$)"},stereoParity:{type:"integer",enum:[0,1,2,3]},ringBondCount:{type:"integer",enum:[0,-2,-1,2,3,4]},substitutionCount:{type:"integer",enum:[0,-2,-1,1,2,3,4,5,6]},unsaturatedAtom:{type:"boolean"},hCount:{type:"integer",enum:[-1,0,1,2,3,4,5]},mapping:{type:"integer",minimum:0},invRet:{type:"integer",enum:[0,1,2]},exactChangeFlag:{type:"boolean"}},additionalProperties:!1},atomlist:{type:"object",required:["type","location"],properties:{type:{enum:["atom-list"]},notList:{type:"boolean"},location:{type:"array",minItems:2,maxItems:3,items:{type:"number"}},elements:{type:"array",minItems:1,items:{type:"string",minLength:1}},attachmentPoints:{type:"integer",enum:[0,1,2,3]}}},bond:{type:"object",required:["atoms","type"],properties:{type:{type:"integer",enum:[1,2,3,4,5,6,7,8,9,10,11,12]},atoms:{type:"array",minItems:2,maxItems:2,uniqueItems:!0,items:{type:"integer",minimum:0}},stereo:{type:"integer",enum:[0,1,3,4,6]},topology:{type:"integer",enum:[0,1,2]},center:{type:"integer",enum:[0,-1,1,2,4,8,12]},stereobox:{type:"integer",enum:[0,1]}}},rgroup:{type:"object",required:["rlogic","type"],properties:{type:{const:"rgroup"},rlogic:{type:"object",required:["number"],properties:{number:{type:"integer",minimum:1},range:{type:"string",maxLength:50,default:""},resth:{type:"boolean",default:!1},ifthen:{type:"integer",minimum:0,default:0}}}},allOf:[{$ref:"#/definitions/structure"}]},molecule:{type:"object",required:["type"],properties:{type:{const:"molecule"}},allOf:[{$ref:"#/definitions/structure"}]},structure:{type:"object",required:["atoms"],properties:{stereoFlagPosition:{type:"object",required:["x","y"],properties:{x:{type:"number"},y:{type:"number"}}},atoms:{type:"array",items:{oneOf:[{$ref:"#/definitions/atom"},{$ref:"#/definitions/rsite"},{$ref:"#/definitions/atomlist"}]}},bonds:{type:"array",items:{$ref:"#/definitions/bond"}},highlight:{$ref:"#/definitions/subset"},selection:{$ref:"#/definitions/subset"},sgroups:{$ref:"#/definitions/sgroups"}}},subset:{type:"array",minItems:1,maxItems:2,items:{oneOf:[{type:"object",required:["entityType","items"],properties:{entityType:{type:"string",const:"atoms"},items:{type:"array",uniqueItems:!0,items:{type:"integer",minimum:0}}}},{type:"object",required:["entityType","items"],properties:{entityType:{type:"string",const:"bonds"},items:{type:"array",uniqueItems:!0,items:{type:"integer",minimum:0}}}}]}},sgroups:{type:"array",items:{required:["atoms","type"],type:"object",properties:{atoms:{type:"array",items:{type:"integer",minimum:0}},type:{type:"string",enum:["GEN","MUL","SRU","SUP","DAT"]}},if:{properties:{type:{const:"DAT"}}},then:{required:["fieldName"],properties:{context:{enum:["Fragment","Multifragment","Bond","Atom","Group"]},fieldName:{type:"string"},fieldValue:{type:"string",minLength:1},display:{type:"boolean"},placement:{type:"boolean"},bonds:{type:"array",items:{type:"integer",minimum:0}}}}}},plus:{type:"object",required:["type","location"],properties:{type:{const:"plus"},location:{type:"array",minItems:2,maxItems:3,items:{type:"number"}}}},arrow:{type:"object",required:["type","data"],properties:{type:{const:"arrow"},data:{type:"object",required:["mode"],properties:{mode:{type:"string"},pos:{type:"array",items:{type:"object",required:["x","y"],properties:{x:{type:"number"},y:{type:"number"},z:{type:"number"}}}},height:{type:"number"}}}}},simpleObject:{type:"object",required:["type","data"],properties:{type:{const:"simpleObject"},data:{type:"object",required:["mode"],properties:{mode:{type:"string",enum:["line","rectangle","circle","ellipse","polyline"]}},if:{properties:{mode:{const:"polyline"}}},then:{required:["pos"],properties: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Ut(t,e){switch(t.type){case"arrow":case"plus":!function(t,e){"arrow"===t.type?e.rxnArrows.add(new mt(Tt(t.data))):e.rxnPluses.add(new vt({pp:{x:t.location[0],y:-t.location[1],z:t.location[2]}}))}(t,e);break;case"simpleObject":!function(t,e){var n="circle"===t.data.mode?function(t){var e=D.dist(t.data.pos[1],t.data.pos[0]),n=t.data.pos[0];return{mode:pt.ellipse,pos:[{x:n.x-Math.abs(e),y:n.y-Math.abs(e),z:n.z-Math.abs(e)},{x:n.x+Math.abs(e),y:n.y+Math.abs(e),z:n.z+Math.abs(e)}]}}(t):t.data;e.simpleObjects.add(new yt(Tt(n)))}(t,e);break;case"molecule":var n=Dt(t);t.stereoFlagPosition&&(n.frags.get(0).stereoFlagPosition=new D(t.stereoFlagPosition)),n.mergeInto(e);break;case"rgroup":(function(t){var e,n,r=Dt(t),i=(Bt(n={},"range",(e=t.rlogic).range),Bt(n,"resth",e.resth),Bt(n,"ifthen",e.ifthen),new ft(n));return r.frags.forEach((function(t,e){i.frags.add(e)})),t.rlogic&&r.rgroups.set(t.rlogic.number,i),r})(t).mergeInto(e);break;case"text":!function(t,e){var n=Tt(t.data);e.texts.add(new Ot(n))}(t,e)}}var Vt=function(){function t(){(0,r.Z)(this,t)}return(0,i.Z)(t,[{key:"deserialize",value:function(t){var e=new Rt,n=JSON.parse(t);if(!function(t){return(new(R())).compile(Ht)(t)}(n))throw new Error("Cannot deserialize input JSON.");var r=n.root.nodes;return Object.keys(r).forEach((function(t){r[t].type?Ut(r[t],e):r[t].$ref&&Ut(n[r[t].$ref],e)})),e.name=n.header?n.header.moleculeName:null,e}},{key:"serialize",value:function(t){var e={root:{nodes:[]}},n=function(t){var e={};return Bt(e,"moleculeName",t.name,""),Bt(e,"creatorProgram",null,""),Bt(e,"comment",null,""),0!==Object.keys(e).length?e:null}(t);n&&(e.header=n);var r=function(t){var e,n=[],r=new Set,i=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return _t(t,e);var 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i=0;i<e.atoms.length;++i)t.atoms.has(e.atoms[i])&&t.atoms.get(e.atoms[i]).sgs.add(e.id);return"DAT"===e.type?t.sGroupForest.insert(e,-1,[]):t.sGroupForest.insert(e),e.id},initSGroup:function(t,e){var n,r=qt(Xt(e,!0));try{for(r.s();!(n=r.n()).done;){var i=(0,m.Z)(n.value,2),a=i[0],o=i[1],s=new it(o);s.number=a,t[a]=s}}catch(t){r.e(t)}finally{r.f()}},applySGroupProp:function(t,e,n,r,i){var a,o=Xt(n,!r),s=qt(o.keys());try{for(s.s();!(a=s.n()).done;){var l=a.value;(i?t[l]:t[l].data)[e]=o.get(l)}}catch(t){s.e(t)}finally{s.f()}},applySGroupArrayProp:function(t,e,n,r){var i=Yt.parseDecimalInt(n.slice(1,4))-1,a=Yt.parseDecimalInt(n.slice(4,8)),o=function(t){for(var e=[],n=0;n<t.length;++n)e[n]=Yt.parseDecimalInt(t[n]);return e}(Yt.partitionLineFixed(n.slice(8),3,!0));if(o.length!==a)throw new Error("File format invalid");r&&(o=o.map((function(t){return 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e=Yt.partitionLine(t,Yt.fmtInfo.atomListHeaderPartition),n=Yt.parseDecimalInt(e[0])-1,r="T"===e[2].trim(),i=Yt.parseDecimalInt(e[4].trim()),a=t.slice(Yt.fmtInfo.atomListHeaderLength),o=[],s=Yt.fmtInfo.atomListHeaderItemLength,l=0;l<i;++l)o[l]=Yt.parseDecimalInt(a.slice(l*s,(l+1)*s-1));return{aid:n,atomList:new N({notList:r,ids:o})}}function ye(t,e){var n,r=new Rt,i=Yt.parseDecimalInt(e[0]),a=Yt.parseDecimalInt(e[1]),o=Yt.parseDecimalInt(e[2]),s=1===Yt.parseDecimalInt(e[4]),l=0===Yt.parseDecimalInt(e[4]),c=Yt.parseDecimalInt(e[5]),u=Yt.parseDecimalInt(e[10]),h=0,d=t.slice(h,h+i);h+=i;var f=t.slice(h,h+a);h+=a;var p=t.slice(h,h+o);h+=o+c,d.map(me).forEach((function(t){return r.atoms.add(t)})),f.map(ve).forEach((function(t){t.stereo&&s&&(r.atoms.get(t.begin).stereoLabel=G.Abs),t.stereo&&l&&(r.atoms.get(t.begin).stereoLabel="".concat(G.And,"1")),r.bonds.add(t)})),p.map(ge).forEach((function(t){r.atoms.get(t.aid).atomList=t.atomList,r.atoms.get(t.aid).label="L#"}));var m={},v={},g=function(t,e,n,r,i,a){for(var o=new wt;n<r;){var s=e[n];if("A"===s.charAt(0)){var l=e[++n],c=/'.+'/.test(l);c&&!o.get("pseudo")&&o.set("pseudo",new wt),c||o.get("alias")||o.set("alias",new wt),o.get(c?"pseudo":"alias").set(Yt.parseDecimalInt(s.slice(3))-1,l)}else if("M"===s.charAt(0)){var u=s.slice(3,6),h=s.slice(6);if("END"===u)break;if("CHG"===u)o.get("charge")||o.set("charge",pe.readKeyValuePairs(h));else if("RAD"===u)o.get("radical")||o.set("radical",pe.readKeyValuePairs(h));else if("ISO"===u)o.get("isotope")||o.set("isotope",pe.readKeyValuePairs(h));else if("RBC"===u)o.get("ringBondCount")||o.set("ringBondCount",pe.readKeyValuePairs(h));else if("SUB"===u)o.get("substitutionCount")||o.set("substitutionCount",pe.readKeyValuePairs(h));else if("UNS"===u)o.get("unsaturatedAtom")||o.set("unsaturatedAtom",pe.readKeyValuePairs(h));else if("RGP"===u){o.get("rglabel")||o.set("rglabel",new wt);for(var d=o.get("rglabel"),f=pe.readKeyMultiValuePairs(h),p=0;p<f.length;p++){var m=f[p];d.set(m[0],(d.get(m[0])||0)|1<<m[1]-1)}}else if("LOG"===u){h=h.slice(4);var v=Yt.parseDecimalInt(h.slice(0,3).trim()),g=Yt.parseDecimalInt(h.slice(4,7).trim()),y=Yt.parseDecimalInt(h.slice(8,11).trim()),b=h.slice(12).trim(),x={};g>0&&(x.ifthen=g),x.resth=1===y,x.range=b,a[v]=x}else if("APO"===u)o.get("attpnt")||o.set("attpnt",pe.readKeyValuePairs(h));else if("ALS"===u){var w=(S=Yt.partitionLine(h,[1,3,3,1,1,1]),R=Yt.partitionLineFixed(h.slice(10),4,!1),A=void 0,O=void 0,P=void 0,k=void 0,T=void 0,A=Yt.parseDecimalInt(S[1])-1,O=Yt.parseDecimalInt(S[2]),P="T"===S[4].trim(),k=function(t){for(var e=[],n=0;n<t.length;++n){var r=L.get(t[n].trim());r&&e.push(r.number)}return e}(R.slice(0,O)),(T=new wt).set(A,new N({notList:P,ids:k})),T);o.get("atomList")||o.set("atomList",new wt),o.get("label")||o.set("label",new wt),w.forEach((function(t,e){o.get("label").set(e,"L#"),o.get("atomList").set(e,t)}))}else if("STY"===u)pe.initSGroup(i,h);else if("SST"===u)pe.applySGroupProp(i,"subtype",h);else if("SLB"===u)pe.applySGroupProp(i,"label",h,!0);else if("SPL"===u)pe.applySGroupProp(i,"parent",h,!0,!0);else if("SCN"===u)pe.applySGroupProp(i,"connectivity",h);else if("SAL"===u)pe.applySGroupArrayProp(i,"atoms",h,-1);else if("SBL"===u)pe.applySGroupArrayProp(i,"bonds",h,-1);else if("SPA"===u)pe.applySGroupArrayProp(i,"patoms",h,-1);else if("SMT"===u){var E=Yt.parseDecimalInt(h.slice(0,4))-1;i[E].data.subscript=h.slice(4).trim()}else"SDT"===u?pe.applyDataSGroupDesc(i,h):"SDD"===u?pe.applyDataSGroupInfoLine(i,h):"SCD"===u?pe.applyDataSGroupDataLine(i,h,!1):"SED"===u?pe.applyDataSGroupDataLine(i,h,!0):"SDS"===u&&h.slice(7).trim().split("   ").forEach((function(t){var e=Number(t)-1;i[e].data.expanded=!0}))}++n}var S,R,A,O,P,k,T;return o}(0,t,h,Math.min(t.length,h+u),m,v);g.forEach((function(t,e){!function(t,e,n){e.forEach((function(e,r){t.get(r)[n]=e}))}(r.atoms,t,e)}));var y,b={};for(y in m){var x=m[y];if("DAT"===x.type&&0===x.atoms.length){var w=m[y].parent;if(w>=0){var E=m[w-1];"GEN"===E.type&&(x.atoms=[].slice.call(E.atoms))}}}for(y in m)pe.loadSGroup(r,m[y],b);var S=[];for(y in m)it.filter(r,m[y],b),0!==m[y].atoms.length||m[y].allAtoms||S.push(+y);for(n=0;n<S.length;++n)r.sGroupForest.remove(S[n]),r.sgroups.delete(S[n]);for(var R in v){var A=parseInt(R,10);r.rgroups.set(A,new ft(v[A]))}return r}function be(t){if("$CTAB"!==(t=t.slice(7))[0].trim())throw new Error("RGFile format invalid");for(var e=1;"$"!==t[e].charAt(0);)e++;if("$END CTAB"!==t[e].trim())throw new Error("RGFile format invalid");var n=t.slice(1,e);t=t.slice(e+1);for(var r={};;){if(0===t.length)throw new Error("Unexpected end of file");var i=t[0].trim();if("$END MOL"===i){t=t.slice(1);break}if("$RGP"!==i)throw new Error("RGFile format invalid");var a=parseInt(t[1].trim(),10);for(r[a]=[],t=t.slice(2);;){if(0===t.length)throw new Error("Unexpected end of file");if("$END 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D(parseFloat(a[2]),-parseFloat(a[3]),parseFloat(a[4])),aam:a[5].trim()},s=a[1].trim();if('"'===s.charAt(0)&&'"'===s.charAt(s.length-1)&&(s=s.substr(1,s.length-2)),"]"===s.charAt(s.length-1)){var l={notList:!1},c=(s=s.substr(0,s.length-1)).match(/NOT ?\[/);if(c){l.notList=!0;var u=(0,m.Z)(c,1)[0];s=s.substr(u.length)}else{if("["!==s.charAt(0))throw new Error("Error: atom list expected, found '"+s+"'");s=s.substr(1)}l.ids=function(t){for(var e=[],n=0;n<t.length;++n){var r=L.get(t[n].trim());r&&e.push(r.number)}return e}(s.split(",")),o.atomList=new N(l),o.label="L#"}else o.label=s;for(a.splice(0,6),i=0;i<a.length;++i)if(n=(e=Te(a[i],"="))[0],r=e[1],n in Yt.fmtInfo.v30atomPropMap){var h=Yt.parseDecimalInt(r);if("VAL"===n){if(0===h)continue;-1===h&&(h=0)}o[Yt.fmtInfo.v30atomPropMap[n]]=h}else if("RGROUPS"===n){var d=(r=r.trim().substr(1,r.length-2)).split(" ").slice(1);o.rglabel=0;for(var f=0;f<d.length;++f)o.rglabel|=1<<d[f]-1}else"ATTCHPT"===n&&(o.attpnt=r.trim()-0);return new V(o)}function Se(t){var e,n,r,i,a=ke(t),o={begin:Yt.parseDecimalInt(a[2])-1,end:Yt.parseDecimalInt(a[3])-1,type:Yt.fmtInfo.bondTypeMap[Yt.parseDecimalInt(a[1])]};for(a.splice(0,4),i=0;i<a.length;++i)n=(e=Te(a[i],"="))[0],r=e[1],"CFG"===n?(o.stereo=Yt.fmtInfo.v30bondStereoMap[Yt.parseDecimalInt(r)],o.type===Y.PATTERN.TYPE.DOUBLE&&o.stereo===Y.PATTERN.STEREO.EITHER&&(o.stereo=Y.PATTERN.STEREO.CIS_TRANS)):"TOPO"===n?o.topology=Yt.fmtInfo.bondTopologyMap[Yt.parseDecimalInt(r)]:"RXCTR"===n?o.reactingCenterStatus=Yt.parseDecimalInt(r):"STBOX"===n&&(o.stereoCare=Yt.parseDecimalInt(r));return new Y(o)}function Re(t,e,n){for(n++;"M  V30 END COLLECTION"!==e[n].trim();)n++;return++n}function Ae(t,e,n,r,i){var a,o="";for(i++;i<e.length;){if("END SGROUP"===(o=Ce(e[i++]).trim()).trim())return i;for(;"-"===o.charAt(o.length-1);)o=(o.substr(0,o.length-1)+Ce(e[i++])).trim();var s=Be(o),l=s[1],c=new it(l);c.number=s[0]-0,c.type=l,c.label=s[2]-0,n[c.number]=c;for(var u={},h=3;h<s.length;++h){var d=Te(s[h],"=");if(2!==d.length)throw new Error("A record of form AAA=BBB or AAA=(...) expected, got '"+s[h]+"'");var f=d[0];f in u||(u[f]=[]),u[f].push(d[1])}c.atoms=Ze(u.ATOMS[0],-1),u.PATOMS&&(c.patoms=Ze(u.PATOMS[0],-1)),c.bonds=u.BONDS?Ze(u.BONDS[0],-1):[];var p=u.BRKXYZ;if(c.brkxyz=[],p)for(var m=0;m<p.length;++m)c.brkxyz.push(Ze(p[m]));u.MULT&&(c.data.subscript=u.MULT[0]-0),u.LABEL&&(c.data.subscript=u.LABEL[0].trim()),u.CONNECT&&(c.data.connectivity=u.CONNECT[0].toLowerCase()),u.FIELDDISP&&pe.applyDataSGroupInfo(c,'"'===(a=u.FIELDDISP[0])[0]&&'"'===a[a.length-1]?a.substr(1,a.length-2):a),u.FIELDDATA&&pe.applyDataSGroupData(c,u.FIELDDATA[0],!0),u.FIELDNAME&&pe.applyDataSGroupName(c,u.FIELDNAME[0]),u.QUERYTYPE&&pe.applyDataSGroupQuery(c,u.QUERYTYPE[0]),u.QUERYOP&&pe.applyDataSGroupQueryOp(c,u.QUERYOP[0]),pe.loadSGroup(t,c,r),u.ESTATE&&pe.applyDataSGroupExpand(c,u.ESTATE[0])}throw new Error("S-group declaration incomplete.")}function Oe(t,e){var n=new Rt,r=0;if("M  V30 BEGIN CTAB"!==t[r++].trim())throw Error("CTAB V3000 invalid");if("M  V30 COUNTS"!==t[r].slice(0,13))throw Error("CTAB V3000 invalid");var i=t[r].slice(14).split(" "),a=1===Yt.parseDecimalInt(i[4]);if("M  V30 BEGIN ATOM"===t[++r].trim()){var o;for(r++;r<t.length&&"END ATOM"!==(o=Ce(t[r++]).trim());){for(;"-"===o.charAt(o.length-1);)o=(o.substring(0,o.length-1)+Ce(t[r++])).trim();n.atoms.add(Ee(o))}if("M  V30 BEGIN BOND"===t[r].trim())for(r++;r<t.length&&"END BOND"!==(o=Ce(t[r++]).trim());){for(;"-"===o.charAt(o.length-1);)o=(o.substring(0,o.length-1)+Ce(t[r++])).trim();var s=Se(o);s.stereo&&a&&(n.atoms.get(s.begin).stereoLabel="abs"),n.bonds.add(s)}for(var l={},c={};"M  V30 END CTAB"!==t[r].trim();)if("M  V30 BEGIN COLLECTION"===t[r].trim())r=Re(0,t,r);else{if("M  V30 BEGIN SGROUP"!==t[r].trim())throw Error("CTAB V3000 invalid");r=Ae(n,t,l,c,r)}}if("M  V30 END CTAB"!==t[r++].trim())throw Error("CTAB V3000 invalid");return e||Pe(n,t.slice(r)),n}function Pe(t,e){for(var n={},r={},i=0;i<e.length&&0===e[i].search("M  V30 BEGIN RGROUP");){var a=e[i++].split(" ").pop();for(n[a]=[],r[a]={};;){var o=e[i].trim();if(0!==o.search("M  V30 RLOGIC")){if("M  V30 BEGIN CTAB"!==o)throw Error("CTAB V3000 invalid");for(var s=0;s<e.length&&"M  V30 END CTAB"!==e[i+s].trim();++s);var l=Oe(e.slice(i,i+s+1),!0);if(n[a].push(l),"M  V30 END RGROUP"===e[i=i+s+1].trim()){i++;break}}else{var c=(o=o.slice(13)).trim().split(/\s+/g),u=Yt.parseDecimalInt(c[0]),h=Yt.parseDecimalInt(c[1]),d=c.slice(2).join(" "),f={};u>0&&(f.ifthen=u),f.resth=1===h,f.range=d,r[a]=f,i++}}}Object.keys(n).forEach((function(e){n[e].forEach((function(n){n.rgroups.set(e,new ft(r[e]));var i=n.frags.add({});n.rgroups.get(e).frags.add(i),n.atoms.forEach((function(t){t.fragment=i})),n.mergeInto(t)}))}))}function ke(t){for(var e=[],n=0,r=0,i=-1,a=!1;r<t.length;r+=1){var o=t[r];if("NOT"===t.substr(r,3)){var s=t.indexOf("]");e.push(t.slice(r,s+1)),i=r=s+1}else"("===o?n+=1:")"===o?n-=1:'"'===o?a=!a:a||" 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S-group properies invalid!");return t.length>0&&e.push(t.trim()),e}function Ze(t,e){if(!t)return null;var n=[],r=(t=(t=t.trim()).substr(1,t.length-2)).split(" ");e=e||0;for(var i=1;i<r.length;++i){var a=parseInt(r[i]);isNaN(a)||n.push(a+e)}return n}function Ce(t){if("M  V30 "!==t.slice(0,7))throw new Error("Prefix invalid");return t.slice(7)}var Me={parseCTabV3000:Oe,readRGroups3000:Pe,parseRxn3000:function(t,e){var n=(t=t.slice(4))[0].split(/\s+/g).slice(3),r=n[0]-0,i=n[1]-0,a=n.length>2?n[2]-0:0;function o(e){for(var n=e;n<t.length;++n)if("M  V30 END CTAB"===t[n].trim())return n}function s(e){for(var n=e;n<t.length;++n)if("M  V30 END RGROUP"===t[n].trim())return n}for(var l=[],c=[],u=null,h=[],d=0;d<t.length;++d){var f,p=t[d].trim();if(p.startsWith("M  V30 COUNTS"));else{if("M  END"===p)break;if("M  V30 BEGIN PRODUCT"===p)u=c;else if("M  V30 END PRODUCT"===p)u=null;else if("M  V30 BEGIN REACTANT"===p)u=l;else if("M  V30 END REACTANT"===p)u=null;else if(p.startsWith("M  V30 BEGIN 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a=(n[t.id]+"").padStart(3),o=[];return(o=(o=(o=o.concat(De("SAL",a,t.atoms,r))).concat(De("SBL",a,t.bonds,i))).concat(_e(e,t,a))).join("\n")}};function De(t,e,n,r){if(!n)return[];for(var i=[],a=0;a<Math.floor((n.length+14)/15);++a){for(var o=Math.min(n.length-15*a,15),s="M  "+t+" "+e+" "+Yt.paddedNum(o,2),l=0;l<o;++l)s+=" "+Yt.paddedNum(r[n[15*a+l]],3);i.push(s)}return i}function _e(t,e,n){var r=new F(e.atoms),i=it.getCrossBonds(t,r);it.bracketPos(e,t,i);for(var a=e.bracketBox,o=e.bracketDir,s=o.rotateSC(1,0),l=it.getBracketParameters(t,i,r,a,o,s),c=[],u=0;u<l.length;++u){for(var h=l[u],d=h.c.addScaled(h.n,-.5*h.h).yComplement(),f=h.c.addScaled(h.n,.5*h.h).yComplement(),p="M  SDI "+n+Yt.paddedNum(4,3),m=[d.x,d.y,f.x,f.y],v=0;v<m.length;++v)p+=Yt.paddedNum(m[v],10,4);c.push(p)}return c}var je=/\r\n|[\n\r]/g,Ge={parseCTab:Le,parseMol:function(t){if(0===t[0].search("\\$MDL")){var e=we.parseRg2000(t);return e.name=t[3].trim(),e}var n=Le(t.slice(3));return n.name=t[0].trim(),n},parseRxn:function(t,e){var n=t[0].trim().split(" ");if(n.length>1&&"V3000"===n[1])return Me.parseRxn3000(t,e);var r=we.parseRxn2000(t,e);return r.name=t[1].trim(),r},prepareForSaving:Ie,saveToMolfile:Ne},Fe=function(){function t(){(0,r.Z)(this,t),this.molecule=null,this.molfile=null,this.reaction=!1,this.mapping={},this.bondMapping={}}return(0,i.Z)(t,[{key:"parseCTFile",value:function(t,e){var n;return(n=0===t[0].search("\\$RXN")?Ge.parseRxn(t,e):Ge.parseMol(t)).initHalfBonds(),n.initNeighbors(),n.bindSGroupsToFunctionalGroups(),n}},{key:"prepareSGroups",value:function(t,e){var n,r=this.molecule,i=[],a=0;if(null===(n=this.molecule)||void 0===n||n.sGroupForest.getSGroupsBFS().reverse().forEach((function(n){var o=r.sgroups.get(n),s=!1;try{Ge.prepareForSaving[o.type](o,r)}catch(e){if(!t||"number"!=typeof e.id)throw new Error("Error: ".concat(e.message));s=!0}(s||!e&&/^INDIGO_.+_DESC$/i.test(o.data.fieldName))&&(a+=+s,i.push(o.id))}),this),a)throw new Error("Warning: "+a+" invalid S-groups were detected. They will be omitted.");for(var o=0;o<i.length;++o)null==r||r.sGroupDelete(i[o])}},{key:"getCTab",value:function(t,e){return this.molecule=t.clone(),this.prepareSGroups(!1,!1),this.molfile="",this.writeCTab2000(e),this.molfile}},{key:"saveMolecule",value:function(e,n,r,i){var a=this;if(this.reaction=e.hasRxnArrow(),this.molfile=""+e.name,this.reaction){if(e.rgroups.size>0)throw new Error("Reactions with r-groups are not supported at the moment");var o=e.getComponents(),s=o.reactants,l=o.products,c=s.concat(l);this.molfile="$RXN\n"+e.name+"\n\n\n"+Yt.paddedNum(s.length,3)+Yt.paddedNum(l.length,3)+Yt.paddedNum(0,3)+"\n";for(var u=0;u<c.length;++u){var h=new t,d=e.clone(c[u],null,!0),f=h.saveMolecule(d,!1,!0);this.molfile+="$MOL\n"+f}return this.molfile}if(e.rgroups.size>0){if(!r){var p=(new t).getCTab(e.getScaffold(),e.rgroups);return this.molfile="$MDL  REV  1\n$MOL\n$HDR\n"+e.name+"\n\n\n$END HDR\n",this.molfile+="$CTAB\n"+p+"$END CTAB\n",e.rgroups.forEach((function(n,r){a.molfile+="$RGP\n",a.writePaddedNumber(r,3),a.molfile+="\n",n.frags.forEach((function(n){var r=(new t).getCTab(e.getFragment(n));a.molfile+="$CTAB\n"+r+"$END CTAB\n"})),a.molfile+="$END RGP\n"})),this.molfile+="$END MOL\n",this.molfile}e=e.getScaffold()}return this.molecule=e.clone(),this.prepareSGroups(n,i),this.writeHeader(),this.writeCTab2000(),this.molfile}},{key:"writeHeader",value:function(){var t=new Date;this.writeCR(),this.writeWhiteSpace(2),this.write("Ketcher"),this.writeWhiteSpace(),this.writeCR((t.getMonth()+1+"").padStart(2)+(t.getDate()+"").padStart(2)+(t.getFullYear()%100+"").padStart(2)+(t.getHours()+"").padStart(2)+(t.getMinutes()+"").padStart(2)+"2D 1   1.00000     0.00000     0"),this.writeCR()}},{key:"write",value:function(t){this.molfile+=t}},{key:"writeCR",value:function(t){0===arguments.length&&(t=""),this.molfile+=t+"\n"}},{key:"writeWhiteSpace",value:function(){var t=arguments.length>0&&void 0!==arguments[0]?arguments[0]:0;0===arguments.length&&(t=1),this.write(" ".repeat(Math.max(t,0)))}},{key:"writePadded",value:function(t,e){this.write(t),this.writeWhiteSpace(e-t.length)}},{key:"writePaddedNumber",value:function(t,e){var n=(t-0).toString();this.writeWhiteSpace(e-n.length),this.write(n)}},{key:"writePaddedFloat",value:function(t,e,n){this.write(Yt.paddedNum(t,e,n))}},{key:"writeCTab2000Header",value:function(){this.writePaddedNumber(this.molecule.atoms.size,3),this.writePaddedNumber(this.molecule.bonds.size,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3);var t=Array.from(this.molecule.frags.values()).some((function(t){return!!t&&t.enhancedStereoFlag===W.Abs}));this.writePaddedNumber(t?1:0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(999,3),this.writeCR(" V2000")}},{key:"writeCTab2000",value:function(t){var e=this;this.writeCTab2000Header(),this.mapping={};var n=1,r=[],i=[];for(this.molecule.atoms.forEach((function(t,a){var o=t.label;null!=t.atomList?(o="L",r.push(a)):t.pseudo?t.pseudo.length>3&&(o="A",i.push({id:a,value:"'".concat(t.pseudo,"'")})):t.alias?i.push({id:a,value:t.alias}):L.get(t.label)||-1!==["A","Q","X","*","R#"].indexOf(t.label)||(o="C",i.push({id:a,value:t.label})),e.writeAtom(t,o),e.mapping[a]=n++}),this),this.bondMapping={},n=1,this.molecule.bonds.forEach((function(t,r){e.bondMapping[r]=n++,e.writeBond(t)}),this);i.length>0;)this.writeAtomProps(i[0]),i.splice(0,1);var a=[],o=[],s=[],l=[],c=[],u=[],h=[],d=[],f=[];this.molecule.atoms.forEach((function(t,e){if(0!==t.charge&&a.push([e,t.charge]),0!==t.isotope&&o.push([e,t.isotope]),0!==t.radical&&s.push([e,t.radical]),null!=t.rglabel&&"R#"===t.label)for(var n=0;n<32;n++)t.rglabel&1<<n&&l.push([e,n+1]);null!=t.attpnt&&u.push([e,t.attpnt]),0!==t.ringBondCount&&h.push([e,t.ringBondCount]),0!==t.substitutionCount&&f.push([e,t.substitutionCount]),0!==t.unsaturatedAtom&&d.push([e,t.unsaturatedAtom])})),t&&t.forEach((function(t,e){if(t.resth||t.ifthen>0||t.range.length>0){var n="  1 "+Yt.paddedNum(e,3)+" "+Yt.paddedNum(t.ifthen,3)+" "+Yt.paddedNum(t.resth?1:0,3)+"   "+t.range;c.push(n)}})),this.writeAtomPropList("M  CHG",a),this.writeAtomPropList("M  ISO",o),this.writeAtomPropList("M  RAD",s),this.writeAtomPropList("M  RGP",l);for(var p=0;p<c.length;++p)this.write("M  LOG"+c[p]+"\n");if(this.writeAtomPropList("M  APO",u),this.writeAtomPropList("M  RBC",h),this.writeAtomPropList("M  SUB",f),this.writeAtomPropList("M  UNS",d),r.length>0)for(var m=0;m<r.length;++m){var v=r[m],g=this.molecule.atoms.get(v).atomList;this.write("M  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n;this.writePaddedFloat(t.pp.x,10,4),this.writePaddedFloat(-t.pp.y,10,4),this.writePaddedFloat(t.pp.z,10,4),this.writeWhiteSpace(),this.writePadded(e,3),this.writePaddedNumber(0,2),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===t.hCount&&(t.hCount=0),this.writePaddedNumber(t.hCount,3),void 0===t.stereoCare&&(t.stereoCare=0),this.writePaddedNumber(t.stereoCare,3),n=t.explicitValence<0?0:0===t.explicitValence?15:t.explicitValence,this.writePaddedNumber(n,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===t.aam&&(t.aam=0),this.writePaddedNumber(t.aam,3),void 0===t.invRet&&(t.invRet=0),this.writePaddedNumber(t.invRet,3),void 0===t.exactChangeFlag&&(t.exactChangeFlag=0),this.writePaddedNumber(t.exactChangeFlag,3),this.writeCR()}},{key:"writeBond",value:function(t){this.writePaddedNumber(this.mapping[t.begin],3),this.writePaddedNumber(this.mapping[t.end],3),this.writePaddedNumber(t.type,3),void 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He(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?ze(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):ze(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}var Ue=function(){function t(e){(0,r.Z)(this,t),this.options=He(He({},t.DefaultOptions),e)}return(0,i.Z)(t,[{key:"deserialize",value:function(t){var e=new Fe,n=null==t?void 0:t.split(/\r\n|[\n\r]/g);try{return e.parseCTFile(n,this.options.reactionRelayout)}catch(t){if(this.options.badHeaderRecover){try{return e.parseCTFile(n.slice(1),this.options.reactionRelayout)}catch(t){}try{return e.parseCTFile([""].concat(n),this.options.reactionRelayout)}catch(t){}}throw t}}},{key:"serialize",value:function(t){return(new Fe).saveMolecule(t,this.options.ignoreErrors,this.options.noRgroups,this.options.preserveIndigoDesc)}}]),t}();function Ve(t,e,n){this.molecule=t,this.bonds=new wt,this.getNeighbors=e,this.context=n}function We(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}function Ye(t,e,n,r){var i=this;this.molecule=t,this.atom_data=e,this.components=n,this.nComponentsInReactants=-1,this.nReactants=r,this.vertices=new Array(this.molecule.atoms.size),this.molecule.atoms.forEach((function(t,e){i.vertices[e]=new Ye.VertexDesc}),this),this.edges=new Array(this.molecule.bonds.size),this.molecule.bonds.forEach((function(t,e){i.edges[e]=new Ye.EdgeDesc}),this),this.v_seq=[]}function qe(t,e,n){this.molecule=t,this.atoms=new wt,this.getNeighbors=e,this.context=n}function $e(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}function Xe(){this.smiles="",this.writtenAtoms=[],this.writtenComponents=0,this.ignoreErrors=!1}function Ke(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function Je(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Ke(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Ke(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}(0,a.Z)(Ue,"DefaultOptions",{badHeaderRecover:!1,ignoreErrors:!1,noRgroups:!1,preserveIndigoDesc:!1,reactionRelayout:!1}),Ve.PARITY={NONE:0,CIS:1,TRANS:2},Ve.prototype.each=function(t){this.bonds.forEach(t)},Ve.prototype.getParity=function(t){return this.bonds.get(t).parity},Ve.prototype.getSubstituents=function(t){return this.bonds.get(t).substituents},Ve.prototype.sameside=function(t,e,n,r){var i=D.diff(t,e),a=new D(-i.y,i.x);if(!a.normalize())return 0;var o=D.diff(n,t),s=D.diff(r,e);if(!o.normalize())return 0;if(!s.normalize())return 0;var l=D.dot(o,a),c=D.dot(s,a);return Math.abs(l)<.001||Math.abs(c)<.001?0:l*c>0?1:-1},Ve.prototype.samesides=function(t,e,n,r){return this.sameside(this.molecule.atoms.get(t).pp,this.molecule.atoms.get(e).pp,this.molecule.atoms.get(n).pp,this.molecule.atoms.get(r).pp)},Ve.prototype.sortSubstituents=function(t){var e=this.molecule.atoms.get(t[0]).pureHydrogen(),n=t[1]<0||this.molecule.atoms.get(t[1]).pureHydrogen(),r=this.molecule.atoms.get(t[2]).pureHydrogen(),i=t[3]<0||this.molecule.atoms.get(t[3]).pureHydrogen();return!(e&&n||r&&i||(n?t[1]=-1:e?(t[0]=t[1],t[1]=-1):t[0]>t[1]&&We(t,0,1),i?t[3]=-1:r?(t[2]=t[3],t[3]=-1):t[2]>t[3]&&We(t,2,3),0))},Ve.prototype.isGeomStereoBond=function(t,e){var n=this.molecule.bonds.get(t);if(n.type!==Y.PATTERN.TYPE.DOUBLE)return!1;var r=this.molecule.atoms.get(n.begin).label,i=this.molecule.atoms.get(n.end).label;if("C"!==r&&"N"!==r&&"Si"!==r&&"Ge"!==r)return!1;if("C"!==i&&"N"!==i&&"Si"!==i&&"Ge"!==i)return!1;var a,o,s=this.getNeighbors.call(this.context,n.begin),l=this.getNeighbors.call(this.context,n.end);if(s.length<2||s.length>3||l.length<2||l.length>3)return!1;for(e[0]=-1,e[1]=-1,e[2]=-1,e[3]=-1,a=0;a<s.length;a++)if((o=s[a]).bid!==t){if(this.molecule.bonds.get(o.bid).type!==Y.PATTERN.TYPE.SINGLE)return!1;-1===e[0]?e[0]=o.aid:e[1]=o.aid}for(a=0;a<l.length;a++)if((o=l[a]).bid!==t){if(this.molecule.bonds.get(o.bid).type!==Y.PATTERN.TYPE.SINGLE)return!1;-1===e[2]?e[2]=o.aid:e[3]=o.aid}return!(-1!==e[1]&&-1!==this.samesides(n.begin,n.end,e[0],e[1])||-1!==e[3]&&-1!==this.samesides(n.begin,n.end,e[2],e[3]))},Ve.prototype.build=function(t){var e=this;this.molecule.bonds.forEach((function(n,r){var i={parity:0,substituents:[]};if(e.bonds.set(r,i),(!Array.isArray(t)||!t[r])&&e.isGeomStereoBond(r,i.substituents)&&e.sortSubstituents(i.substituents)){var a=e.samesides(n.begin,n.end,i.substituents[0],i.substituents[2]);1===a?i.parity=Ve.PARITY.CIS:-1===a&&(i.parity=Ve.PARITY.TRANS)}}))},Ye.VertexDesc=function(){this.dfs_state=0,this.parent_vertex=0,this.parent_edge=0,this.branches=0},Ye.EdgeDesc=function(){this.opening_cycles=0,this.closing_cycle=0},Ye.SeqElem=function(t,e,n){this.idx=t,this.parent_vertex=e,this.parent_edge=n},Ye.prototype.walk=function(){for(var t,e,n=this,r=[],i=0,a=0;;){if(r.length<1){for(var o=-1;i<this.components.length&&-1===o;)null===(o=this.components[i].find((function(t){return 0===n.vertices[t].dfs_state&&(o=t,!0)})))&&(o=-1,i++),i===this.nReactants&&(this.nComponentsInReactants=a);if(o<-1&&this.molecule.atoms.find((function(t){return 0===n.vertices[t].dfs_state&&(o=t,!0)})),-1===o)break;this.vertices[o].parent_vertex=-1,this.vertices[o].parent_edge=-1,r.push(o),a++}var s=r.pop(),l=this.vertices[s].parent_vertex,c=new Ye.SeqElem(s,l,this.vertices[s].parent_edge);this.v_seq.push(c),this.vertices[s].dfs_state=2;var u=this.atom_data[s];for(t=0;t<u.neighbours.length;t++){var h=u.neighbours[t].aid,d=u.neighbours[t].bid;if(h!==l)if(2===this.vertices[h].dfs_state){for(this.edges[d].closing_cycle=1,e=s;-1!==e&&this.vertices[e].parent_vertex!==h;)e=this.vertices[e].parent_vertex;if(-1===e)throw new Error("cycle unwind error");this.edges[this.vertices[e].parent_edge].opening_cycles++,this.vertices[s].branches++,c=new Ye.SeqElem(h,s,d),this.v_seq.push(c)}else{if(1===this.vertices[h].dfs_state){if(-1===(e=r.indexOf(h)))throw new Error("internal: removing vertex from stack");r.splice(e,1);var f=this.vertices[h].parent_vertex;f>=0&&this.vertices[f].branches--}this.vertices[s].branches++,this.vertices[h].parent_vertex=s,this.vertices[h].parent_edge=d,this.vertices[h].dfs_state=1,r.push(h)}}}},Ye.prototype.edgeClosingCycle=function(t){return 0!==this.edges[t].closing_cycle},Ye.prototype.numBranches=function(t){return this.vertices[t].branches},Ye.prototype.numOpeningCycles=function(t){return this.edges[t].opening_cycles},Ye.prototype.toString=function(){var t="";return this.v_seq.forEach((function(e){t+=e.idx+" -> "})),t+="*"},qe.prototype.each=function(t,e){this.atoms.forEach(t,e)},qe.prototype.buildFromBonds=function(t){var e=this,n=this.molecule.atoms,r=this.molecule.bonds,i=new F;n.forEach((function(t,a){var o=e.getNeighbors.call(e.context,a);if(2!==o.length)return!1;var s=o[0],l=o[1];if([a,s.aid,l.aid].findIndex((function(t){return["C","Si"].indexOf(n.get(t).label)<0}),e)>=0)return!1;if([s.bid,l.bid].findIndex((function(t){return r.get(t).type!==Y.PATTERN.TYPE.DOUBLE}),e)>=0)return!1;var c=e.getNeighbors.call(e.context,s.aid).filter((function(t){return t.aid!==a})),u=e.getNeighbors.call(e.context,l.aid).filter((function(t){return t.aid!==a}));return!(c.length<1||c.length>2||u.length<1||u.length>2||c.concat(u).findIndex((function(t){return r.get(t.bid).type!==Y.PATTERN.TYPE.SINGLE}),e)>=0||c.concat(u).findIndex((function(t){return r.get(t.bid).stereo===Y.PATTERN.STEREO.EITHER}),e)>=0||(i.add(s.aid).add(l.aid),0))})),i.size>0&&n.forEach((function(t,n){if(!i.has(n)){var r=e.getNeighbors.call(e.context,n),a=!1;r.find((function(t){var e=this.molecule.bonds.get(t.bid);return e.type===Y.PATTERN.TYPE.SINGLE&&e.begin===n&&(e.stereo===Y.PATTERN.STEREO.UP||e.stereo===Y.PATTERN.STEREO.DOWN)&&(a=!0,!0)}),e),a&&e.buildOneCenter(n)}}))},qe.allowed_stereocenters=[{elem:"C",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"C",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:4,n_double_bonds:2,implicit_degree:4},{elem:"S",charge:1,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:3,n_double_bonds:1,implicit_degree:3},{elem:"P",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"P",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"P",charge:0,degree:4,n_double_bonds:1,implicit_degree:4}],qe.prototype.buildOneCenter=function(t){var e=this,n=this.molecule.atoms.get(t),r=this.getNeighbors.call(this.context,t),i=r.length,a=-1,o={group:0,type:0,pyramid:[]},s=[],l=0,c=0;o.pyramid[0]=-1,o.pyramid[1]=-1,o.pyramid[2]=-1,o.pyramid[3]=-1;var u=0;if(i>4)throw new Error("stereocenter with %d bonds are not supported"+i);if(r.forEach((function(t,r){var i=e.molecule.atoms.get(t.aid),a=e.molecule.bonds.get(t.bid);if(s[r]={edge_idx:t.bid,nei_idx:t.aid,rank:t.aid,vec:D.diff(i.pp,n.pp).yComplement()},i.pureHydrogen()?(u++,s[r].rank=1e4):"H"===i.label&&(s[r].rank=5e3),!s[r].vec.normalize())throw new Error("zero bond length");if(a.type===Y.PATTERN.TYPE.TRIPLE)throw new Error("non-single bonds not allowed near stereocenter");if(a.type===Y.PATTERN.TYPE.AROMATIC)throw new Error("aromatic bonds not allowed near stereocenter");a.type===Y.PATTERN.TYPE.DOUBLE&&c++})),qe.allowed_stereocenters.find((function(t){return t.elem===n.label&&t.charge===n.charge&&t.degree===i&&t.n_double_bonds===c&&(a=t.implicit_degree,!0)})),-1===a)throw new Error("unknown stereocenter configuration: "+n.label+", charge "+n.charge+", "+i+" bonds ("+c+" double)");if(4===i&&u>1)throw new Error(u+" hydrogens near stereocenter");if(3===i&&4===a&&u>0)throw new Error("have hydrogen(s) besides implicit hydrogen near stereocenter");if(4===i){s[0].rank>s[1].rank&&$e(s,0,1),s[1].rank>s[2].rank&&$e(s,1,2),s[2].rank>s[3].rank&&$e(s,2,3),s[1].rank>s[2].rank&&$e(s,1,2),s[0].rank>s[1].rank&&$e(s,0,1),s[1].rank>s[2].rank&&$e(s,1,2);for(var h,d,f=-1,p=-1,m=-1,v=-1,g=0,y=0;y<4;y++){var b=this.getBondStereo(t,s[y].edge_idx);if(b===Y.PATTERN.STEREO.UP||b===Y.PATTERN.STEREO.DOWN){f=y,g=b;break}}if(-1===f)throw new Error("none of 4 bonds going from stereocenter is stereobond");if(-1===p&&((h=qe.xyzzy(s[f].vec,s[(f+1)%4].vec,s[(f+2)%4].vec))+(d=qe.xyzzy(s[f].vec,s[(f+1)%4].vec,s[(f+3)%4].vec))!==3&&h+d!==12||(p=(f+1)%4,m=(f+2)%4,v=(f+3)%4)),-1===p&&((h=qe.xyzzy(s[f].vec,s[(f+2)%4].vec,s[(f+1)%4].vec))+(d=qe.xyzzy(s[f].vec,s[(f+2)%4].vec,s[(f+3)%4].vec))!==3&&h+d!==12||(p=(f+2)%4,m=(f+1)%4,v=(f+3)%4)),-1===p&&((h=qe.xyzzy(s[f].vec,s[(f+3)%4].vec,s[(f+1)%4].vec))+(d=qe.xyzzy(s[f].vec,s[(f+3)%4].vec,s[(f+2)%4].vec))!==3&&h+d!==12||(p=(f+3)%4,m=(f+2)%4,v=(f+1)%4)),-1===p)throw new Error("internal error: can not find opposite bond");if(g===Y.PATTERN.STEREO.UP&&this.getBondStereo(t,s[p].edge_idx)===Y.PATTERN.STEREO.DOWN)throw new Error("stereo types of the opposite bonds mismatch");if(g===Y.PATTERN.STEREO.DOWN&&this.getBondStereo(t,s[p].edge_idx)===Y.PATTERN.STEREO.UP)throw new Error("stereo types of the opposite bonds mismatch");if(g===this.getBondStereo(t,s[m].edge_idx))throw new Error("stereo types of non-opposite bonds match");if(g===this.getBondStereo(t,s[v].edge_idx))throw new Error("stereo types of non-opposite bonds match");l=3===f||3===p?g:g===Y.PATTERN.STEREO.UP?Y.PATTERN.STEREO.DOWN:Y.PATTERN.STEREO.UP;var x=qe.sign(s[0].vec,s[1].vec,s[2].vec);l===Y.PATTERN.STEREO.UP&&x>0||l===Y.PATTERN.STEREO.DOWN&&x<0?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx),o.pyramid[3]=s[3].nei_idx}else if(3===i){s[0].rank>s[1].rank&&$e(s,0,1),s[1].rank>s[2].rank&&$e(s,1,2),s[0].rank>s[1].rank&&$e(s,0,1);var w=this.getBondStereo(t,s[0].edge_idx),E=this.getBondStereo(t,s[1].edge_idx),S=this.getBondStereo(t,s[2].edge_idx),R=0,A=0;if(R+=w===Y.PATTERN.STEREO.UP?1:0,R+=E===Y.PATTERN.STEREO.UP?1:0,R+=S===Y.PATTERN.STEREO.UP?1:0,A+=w===Y.PATTERN.STEREO.DOWN?1:0,A+=E===Y.PATTERN.STEREO.DOWN?1:0,A+=S===Y.PATTERN.STEREO.DOWN?1:0,4===a){if(3===R)throw new Error("all 3 bonds up near stereoatom");if(3===A)throw new Error("all 3 bonds down near stereoatom");if(0===R&&0===A)throw new Error("no up/down bonds near stereoatom -- indefinite case");if(1===R&&1===A)throw new Error("one bond up, one bond down -- indefinite case");if(g=0,2===R)l=Y.PATTERN.STEREO.DOWN;else if(2===A)l=Y.PATTERN.STEREO.UP;else{for(f=-1,m=-1,v=-1,y=0;y<3;y++){var O=this.getBondStereo(t,s[y].edge_idx);if(O===Y.PATTERN.STEREO.UP||O===Y.PATTERN.STEREO.DOWN){f=y,g=O,m=(y+1)%3,v=(y+2)%3;break}}if(-1===f)throw new Error("internal error: can not find up or down bond");var P=qe.xyzzy(s[m].vec,s[v].vec,s[f].vec);if(3===P||4===P)throw new Error("degenerate case for 3 bonds near stereoatom");l=1===P?g:g===Y.PATTERN.STEREO.UP?Y.PATTERN.STEREO.DOWN:Y.PATTERN.STEREO.UP}var k=qe.sign(s[0].vec,s[1].vec,s[2].vec);l===Y.PATTERN.STEREO.UP&&k>0||l===Y.PATTERN.STEREO.DOWN&&k<0?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx),o.pyramid[3]=-1}else{var T;if(A>0&&R>0)throw new Error("one bond up, one bond down -- indefinite case");if(0===A&&0===R)throw new Error("no up-down bonds attached to stereocenter");T=R>0?1:-1,1!==qe.xyzzy(s[0].vec,s[1].vec,s[2].vec)&&1!==qe.xyzzy(s[0].vec,s[2].vec,s[1].vec)&&1!==qe.xyzzy(s[2].vec,s[1].vec,s[0].vec)||(T=-T),qe.sign(s[0].vec,s[1].vec,s[2].vec)===T?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx),o.pyramid[3]=-1}}this.atoms.set(t,o)},qe.prototype.getBondStereo=function(t,e){var n=this.molecule.bonds.get(e);return t!==n.begin?0:n.stereo},qe.xyzzy=function(t,e,n){var r=.001,i=D.cross(t,e),a=D.dot(t,e),o=D.cross(t,n),s=D.dot(t,n);if(Math.abs(i)<r){if(Math.abs(o)<r)throw new Error("degenerate case -- bonds overlap");return o>0?4:8}return i*o<-r*r||s<a?2:1},qe.sign=function(t,e,n){var r=(t.x-n.x)*(e.y-n.y)-(t.y-n.y)*(e.x-n.x);if(r>.001)return 1;if(r<-.001)return-1;throw new Error("degenerate triangle")},qe.isPyramidMappingRigid=function(t){var e=t.slice(),n=!0;return e[0]>e[1]&&($e(e,0,1),n=!n),e[1]>e[2]&&($e(e,1,2),n=!n),e[2]>e[3]&&($e(e,2,3),n=!n),e[1]>e[2]&&($e(e,1,2),n=!n),e[0]>e[1]&&($e(e,0,1),n=!n),e[1]>e[2]&&($e(e,1,2),n=!n),n},Xe._Atom=function(t){this.neighbours=[],this.aromatic=!1,this.lowercase=!1,this.chirality=0,this.branch_cnt=0,this.paren_written=!1,this.h_count=t,this.parent=-1},Xe.prototype.isBondInRing=function(t){return this.inLoop[t]},Xe.prototype.saveMolecule=function(t,e){var n,r,i,a=this;e||(this.ignoreErrors=e),(t=t.clone(void 0,void 0,!t.hasRxnArrow(),void 0,void 0,void 0)).initHalfBonds(),t.initNeighbors(),t.sortNeighbors(),t.setImplicitHydrogen(),t.sgroups.forEach((function(e){if("MUL"===e.type)try{it.prepareMulForSaving(e,t)}catch(t){throw Error("Bad s-group ("+t.message+")")}})),this.atoms=new Array(t.atoms.size),t.atoms.forEach((function(t,e){a.atoms[e]=new Xe._Atom(t.implicitH)}));var o=["B","C","N","O","P","S","Se","As"];t.bonds.forEach((function(e,n){e.type===Y.PATTERN.TYPE.AROMATIC&&(a.atoms[e.begin].aromatic=!0,-1!==o.indexOf(t.atoms.get(e.begin).label)&&(a.atoms[e.begin].lowercase=!0),a.atoms[e.end].aromatic=!0,-1!==o.indexOf(t.atoms.get(e.end).label)&&(a.atoms[e.end].lowercase=!0)),a.atoms[e.begin].neighbours.push({aid:e.end,bid:n}),a.atoms[e.end].neighbours.push({aid:e.begin,bid:n})})),this.inLoop=function(){t.prepareLoopStructure();var e=new F;t.loops.forEach((function(n){if(n.hbs.length<=6){var r=n.hbs.map((function(e){return t.halfBonds.get(e).bid}));e=e.union(new F(r))}}));var n={};return e.forEach((function(t){n[t]=1})),n}(),this.touchedCistransbonds=0,this.markCisTrans(t);var s=t.getComponents(),l=s.reactants.concat(s.products),c=new Ye(t,this.atoms,l,s.reactants.length);for(c.walk(),this.atoms.forEach((function(t){t.neighbours=[]})),n=0;n<c.v_seq.length;n++){var u=c.v_seq[n],h=u.idx,d=u.parent_edge,f=u.parent_vertex;if(d>=0){var p=this.atoms[h],m=c.numOpeningCycles(d);for(r=0;r<m;r++)this.atoms[f].neighbours.push({aid:-1,bid:-1});if(c.edgeClosingCycle(d)){for(i=0;i<p.neighbours.length;i++)if(-1===p.neighbours[i].aid){p.neighbours[i].aid=f,p.neighbours[i].bid=d;break}if(i===p.neighbours.length)throw new Error("internal: can not put closing bond to its place")}else p.neighbours.push({aid:f,bid:d}),p.parent=f;this.atoms[f].neighbours.push({aid:h,bid:d})}}try{var v=new qe(t,(function(t){return this.atoms[t].neighbours}),this);v.buildFromBonds(this.ignoreErrors),v.each((function(t,e){var n=-1;-1===t.pyramid[3]&&(n=3);var o=[],s=0,l=a.atoms[e];if(-1!==l.parent)for(i=0;i<4;i++)if(t.pyramid[i]===l.parent){o[s++]=i;break}for(-1!==n&&(o[s++]=n),r=0;r!==l.neighbours.length;r++)if(l.neighbours[r].aid!==l.parent)for(i=0;i<4;i++)if(l.neighbours[r].aid===t.pyramid[i]){if(s>=4)throw new Error("internal: pyramid overflow");o[s++]=i;break}if(4===s)s=o[0],o[0]=o[1],o[1]=o[2],o[2]=o[3],o[3]=s;else if(3!==s)throw new Error("cannot calculate chirality");qe.isPyramidMappingRigid(o)?a.atoms[e].chirality=1:a.atoms[e].chirality=2}))}catch(t){}var g=[];g.push(0);var y=!0;for(n=0;n<c.v_seq.length;n++){h=(u=c.v_seq[n]).idx,d=u.parent_edge;var b=!0;if((f=u.parent_vertex)>=0){for(c.numBranches(f)>1&&this.atoms[f].branch_cnt>0&&this.atoms[f].paren_written&&(this.smiles+=")"),m=c.numOpeningCycles(d),r=0;r<m;r++){for(i=1;i<g.length&&-1!==g[i];i++);i===g.length?g.push(f):g[i]=f,this.writeCycleNumber(i)}if(f>=0){var x=c.numBranches(f);if(x>1&&this.atoms[f].branch_cnt<x-1&&(c.edgeClosingCycle(d)?this.atoms[f].paren_written=!1:(this.smiles+="(",this.atoms[f].paren_written=!0)),this.atoms[f].branch_cnt++,this.atoms[f].branch_cnt>x)throw new Error("unexpected branch")}var w=t.bonds.get(d),E=0;if(w.type===Y.PATTERN.TYPE.SINGLE&&(E=this.calcBondDirection(t,d,f)),1===E&&h===w.end||2===E&&h===w.begin?this.smiles+="/":2===E&&h===w.end||1===E&&h===w.begin?this.smiles+="\\":w.type===Y.PATTERN.TYPE.ANY?this.smiles+="~":w.type===Y.PATTERN.TYPE.DOUBLE?this.smiles+="=":w.type===Y.PATTERN.TYPE.TRIPLE?this.smiles+="#":w.type===Y.PATTERN.TYPE.SINGLE_OR_AROMATIC?this.smiles+="-,:":w.type===Y.PATTERN.TYPE.DOUBLE_OR_AROMATIC?this.smiles+="=,:":w.type===Y.PATTERN.TYPE.SINGLE_OR_DOUBLE?this.smiles+="-,=":w.type!==Y.PATTERN.TYPE.AROMATIC||this.atoms[w.begin].lowercase&&this.atoms[w.end].lowercase&&this.isBondInRing(d)?w.type===Y.PATTERN.TYPE.SINGLE&&this.atoms[w.begin].aromatic&&this.atoms[w.end].aromatic&&(this.smiles+="-"):this.smiles+=":",c.edgeClosingCycle(d)){for(r=1;r<g.length&&g[r]!==h;r++);if(r===g.length)throw new Error("cycle number not found");this.writeCycleNumber(r),g[r]=-1,b=!1}}else y||(this.smiles+=this.writtenComponents===c.nComponentsInReactants&&0!==c.nReactants?">>":"."),y=!1,this.writtenComponents++;b&&(this.writeAtom(t,h,this.atoms[h].aromatic,this.atoms[h].lowercase,this.atoms[h].chirality),this.writtenAtoms.push(u.idx))}return this.comma=!1,this.writeRadicals(t),this.comma&&(this.smiles+="|"),this.smiles},Xe.prototype.writeCycleNumber=function(t){if(t>0&&t<10)this.smiles+=t;else if(t>=10&&t<100)this.smiles+="%"+t;else{if(!(t>=100&&t<1e3))throw new Error("bad cycle number: "+t);this.smiles+="%%"+t}},Xe.prototype.writeAtom=function(t,e,n,r,i){var a,o=t.atoms.get(e),s=!1,l=-1;if("A"!==o.label)if("R"!==o.label&&"R#"!==o.label){a=o.aam,"C"!==o.label&&"P"!==o.label&&"N"!==o.label&&"S"!==o.label&&"O"!==o.label&&"Cl"!==o.label&&"F"!==o.label&&"Br"!==o.label&&"B"!==o.label&&"I"!==o.label&&(s=!0),(o.explicitValence>=0||0!==o.radical||i>0||n&&"C"!==o.label&&"O"!==o.label||n&&"C"===o.label&&this.atoms[e].neighbours.length<3&&0===this.atoms[e].h_count)&&(l=this.atoms[e].h_count);var c=o.label;if(o.atomList&&!o.atomList.notList?(c=o.atomList.label(),s=!1):o.isPseudo()||o.atomList&&o.atomList.notList?(c="*",s=!1):(i||0!==o.charge||o.isotope>0||l>=0||a>0)&&(s=!0),s&&(-1===l&&(l=this.atoms[e].h_count),this.smiles+="["),o.isotope>0&&(this.smiles+=o.isotope),this.smiles+=r?c.toLowerCase():c,i>0&&(this.smiles+=1===i?"@":"@@",o.implicitH>1))throw new Error(o.implicitH+" implicit H near 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s=e.height,l=s>=0?1:-1,c=10*l,u=5*l,h=4*l,d=o.x+n,f="M".concat(Dn(o.x),",").concat(Dn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(l>0?1:0,",").concat(Dn(d),",").concat(Dn(o.y))+"L".concat(Dn(d-u),",").concat(Dn(o.y-c))+"l".concat(Dn(u),",").concat(Dn(h))+"l".concat(Dn(u),",").concat(Dn(-h))+"l".concat(Dn(-u),",").concat(c),p=T()(f).rotate(r,o.x,o.y).toString();return t.path(p).attr(Nn({},i.lineattr))}(t,e,n,r,i);case lt.EllipticalArcFilledTriangle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,l=s>=0?1:-1,c=10*l,u=5*l,h=o.x+n,d="M".concat(Dn(o.x),",").concat(Dn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(l>0?1:0,",").concat(Dn(h),",").concat(Dn(o.y))+"L".concat(Dn(h-u),",").concat(Dn(o.y-c))+"l".concat(Dn(c),",").concat(Dn(0))+"l".concat(Dn(-u),",").concat(Dn(c)),f=T()(d).rotate(r,o.x,o.y).toString();return t.path(f).attr(Nn({},i.lineattr))}(t,e,n,r,i);case lt.EllipticalArcOpenAngle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,l=s>=0?1:-1,c=5*l,u=7*l,h=o.x+n,d="M".concat(Dn(o.x),",").concat(Dn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(l>0?1:0,",").concat(Dn(h),",").concat(Dn(o.y))+"L".concat(Dn(h-c),",").concat(Dn(o.y-u))+"M".concat(Dn(h),",").concat(Dn(o.y))+"L".concat(Dn(h+c),", ").concat(Dn(o.y-u)),f=T()(d).rotate(r,o.x,o.y).toString();return t.path(f).attr(i.lineattr)}(t,e,n,r,i);case lt.EllipticalArcOpenHalfAngle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,l=s>=0?1:-1,c=5*l,u=7*l,h=o.x+n,d="M".concat(Dn(o.x),",").concat(Dn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(l>0?1:0,", ").concat(Dn(h),",").concat(Dn(o.y))+"L".concat(Dn(h+c),", ").concat(Dn(o.y-u)),f=T()(d).rotate(r,o.x,o.y).toString();return t.path(f).attr(i.lineattr)}(t,e,n,r,i)}},plus:function(t,e,n){var r=n.scale/5;return 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0!==arguments[5]?arguments[5]:"#000";return t.set([e,t.path("M{0},{1}L{2},{3}",Dn(n.x),Dn(n.y),Dn(r.x),Dn(r.y)).attr(i.lineattr).attr({stroke:a,fill:a})])},bondSingleDown:function(t,e,n,r,i,a){for(var o,s=arguments.length>6&&void 0!==arguments[6]?arguments[6]:"#000",l=e.p,c=e.norm,u=.7*a.stereoBond,h="",d=0;d<r;++d)h+=_n((o=l.addScaled(n,i*d)).addScaled(c,u*(d+.5)/(r-.5)),o.addScaled(c,-u*(d+.5)/(r-.5)));return t.path(h).attr(a.lineattr).attr({fill:s,stroke:s})},bondSingleEither:function(t,e,n,r,i,a){for(var o=arguments.length>6&&void 0!==arguments[6]?arguments[6]:"#000",s=e.p,l=e.norm,c=.7*a.stereoBond,u="M"+Dn(s.x)+","+Dn(s.y),h=s,d=0;d<r;++d)h=s.addScaled(n,i*(d+.5)).addScaled(l,(1&d?-1:1)*c*(d+.5)/(r-.5)),u+="L"+Dn(h.x)+","+Dn(h.y);return t.path(u).attr(a.lineattr).attr({fill:o,stroke:o})},bondDouble:function(t,e,n,r,i,a,o){return t.path(a?"M{0},{1}L{6},{7}M{4},{5}L{2},{3}":"M{0},{1}L{2},{3}M{4},{5}L{6},{7}",Dn(e.x),Dn(e.y),Dn(r.x),Dn(r.y),Dn(n.x),Dn(n.y),Dn(i.x),Dn(i.y)).attr(o.lineattr)},bondSingleOrDouble:function(t,e,n,r,i){for(var a,o=e.p,s=n.p,l=e.norm,c=i.bondSpace/2,u="",h=o,d=1;d<=r;++d)a=D.lc2(o,(r-d)/r,s,d/r),1&d?u+=_n(h,a):(u+=_n(h.addScaled(l,c),a.addScaled(l,c)),u+=_n(h.addScaled(l,-c),a.addScaled(l,-c))),h=a;return t.path(u).attr(i.lineattr)},bondTriple:function(t,e,n,r){var i=arguments.length>4&&void 0!==arguments[4]?arguments[4]:"#000",a=e.p,o=n.p,s=e.norm,l=a.addScaled(s,r.bondSpace),c=o.addScaled(s,r.bondSpace),u=a.addScaled(s,-r.bondSpace),h=o.addScaled(s,-r.bondSpace);return t.path(_n(a,o)+_n(l,c)+_n(u,h)).attr(r.lineattr).attr({fill:i,stroke:i})},bondAromatic:function(t,e,n,r){var i=t.path(e[0]).attr(r.lineattr),a=t.path(e[1]).attr(r.lineattr);return null!=n&&(n>0?i:a).attr({"stroke-dasharray":"- "}),t.set([i,a])},bondAny:function(t,e,n,r){var i=e.p,a=n.p;return t.path(_n(i,a)).attr(r.lineattr).attr({"stroke-dasharray":"- "})},bondHydrogen:function(t,e,n,r){var i=e.p,a=n.p;return t.path(_n(i,a)).attr(r.lineattr).attr({"stroke-dasharray":".","stroke-linecap":"square"})},bondDative:function(t,e,n,r){var i=e.p,a=n.p;return t.path(_n(i,a)).attr(r.lineattr).attr({"arrow-end":"block-midium-long"})},reactingCenter:function(t,e,n){for(var r="",i=0;i<e.length/2;++i)r+=_n(e[2*i],e[2*i+1]);return t.path(r).attr(n.lineattr)},topologyMark:function(t,e,n,r){var i=t.text(e.x,e.y,n).attr({font:r.font,"font-size":r.fontszsub,fill:"#000"}),a=Ln.relBox(i.getBBox());return Gn(i,a),i},radicalCap:function(t,e,n){var r=.9*n.lineWidth,i=r,a=2*r;return t.path("M{0},{1}L{2},{3}L{4},{5}",Dn(e.x-i),Dn(e.y+a),Dn(e.x),Dn(e.y),Dn(e.x+i),Dn(e.y+a)).attr({stroke:"#000","stroke-width":.7*n.lineWidth,"stroke-linecap":"square","stroke-linejoin":"miter"})},radicalBullet:function(t,e,n){return 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e=t.paper,n=t.options,r=Q.obj2scaled(this.a.pp,n),i=this.a,a=t.ctab.sgroups,o=t.ctab.molecule.functionalGroups;return ut.isAtomInContractedFunctionalGroup(i,a,o,!0)?null:e.circle(r.x,r.y,n.atomSelectionPlateRadius).attr(n.hoverStyle)}},{key:"makeSelectionPlate",value:function(t,e,n){var r=this.a,i=t.render.ctab.sgroups,a=t.render.ctab.molecule.functionalGroups;if(ut.isAtomInContractedFunctionalGroup(r,i,a,!0))return null;var o=Q.obj2scaled(this.a.pp,t.render.options);return e.circle(o.x,o.y,n.atomSelectionPlateRadius).attr(n.selectionStyle)}},{key:"show",value:function(t,e,n){var r,i=t.molecule.atoms.get(e),a=t.molecule.sgroups,o=t.molecule.functionalGroups,s=t.render,l=Q.obj2scaled(this.a.pp,s.options);if(ut.isAtomInContractedFunctionalGroup(i,a,o,!1)){if(ut.isAttachmentPointAtom(e,t.molecule)){var c,u,h=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return Hn(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?Hn(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}(a.values());try{for(h.s();!(u=h.n()).done;){var d=u.value;d.atoms.includes(e)&&(c=d.data.name)}}catch(t){h.e(t)}finally{h.f()}var 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i=n.a.neighbors[0],a=n.a.neighbors[1],o=t.molecule.halfBonds.get(i),s=t.molecule.halfBonds.get(a),l=t.bonds.get(o.bid),c=t.bonds.get(s.bid);if(l.b.type===c.b.type&&l.b.stereo===Y.PATTERN.STEREO.NONE&&c.b.stereo===Y.PATTERN.STEREO.NONE&&Math.abs(D.cross(o.dir,s.dir))<.2)return!0}return!1}(t,s.options,this),this.color="black";var x=null;if(this.showLabel&&(b=function(t,e,n,r){var i={};if(i.text=function(t){if(null!==t.atomList)return t.atomList.label();if(t.pseudo)return t.pseudo;if(t.alias)return t.alias;if("R#"===t.label&&null!==t.rglabel){for(var e="",n=0;n<32;n++)t.rglabel&1<<n&&(e+="R"+(n+1).toString());return e}return t.label}(t.a),""===i.text&&(i="R#"),i.text===t.a.label){var a=L.get(i.text);r.atomColoring&&a&&(t.color=Z[i.text]||"#000")}return i.path=e.text(n.x,n.y,i.text).attr({font:r.font,"font-size":r.fontsz,fill:t.color,"font-style":t.a.pseudo?"italic":""}),i.rbb=Ln.relBox(i.path.getBBox()),zn.recenterText(i.path,i.rbb),null!==t.a.atomList&&Wn(i.path,i.rbb,(t.hydrogenOnTheLeft?-1:1)*(i.rbb.width-i.rbb.height)/2,0),t.label=i,i}(this,s.paper,l,n),p=.5*n.lineWidth,m=b.rbb.width/2*(n.zoom>1?1:n.zoom),v=-b.rbb.width/2*(n.zoom>1?1:n.zoom),g=Math.floor(this.a.implicitH),y="H"===b.text,t.addReObjectPath(Pn.data,this.visel,b.path,l,!0)),n.showAtomIds){(x={}).text=e.toString();var w=this.hydrogenOnTheLeft?D.lc(l,1,new D({x:-2,y:0,z:0}),6):D.lc(l,1,new D({x:2,y:0,z:0}),6);this.showLabel&&(w=D.lc(w,1,new D({x:1,y:-3,z:0}),6)),x.path=s.paper.text(w.x,w.y,x.text).attr({font:n.font,"font-size":n.fontszsub,fill:"#070"}),x.rbb=Ln.relBox(x.path.getBBox()),zn.recenterText(x.path,x.rbb),t.addReObjectPath(Pn.indices,this.visel,x.path,l)}if(this.setHover(this.hover,s),this.showLabel&&!this.a.pseudo){var E=null;if(y&&g>0&&(E=function(t,e,n,r){var i=Q.obj2scaled(t.a.pp,e.options),a=e.options,o=.5*a.lineWidth,s={};return s.text=(n+1).toString(),s.path=e.paper.text(i.x,i.y,s.text).attr({font:a.font,"font-size":a.fontszsub,fill:t.color}),s.rbb=Ln.relBox(s.path.getBBox()),zn.recenterText(s.path,s.rbb),Wn(s.path,s.rbb,r+.5*s.rbb.width+o,.2*t.label.rbb.height),s}(this,s,g,m),m+=E.rbb.width+p,t.addReObjectPath(Pn.data,this.visel,E.path,l,!0)),0!==this.a.radical){var S=function(t,e){var n,r=Q.obj2scaled(t.a.pp,e.options),i=e.options,a=e.paper,o={};switch(t.a.radical){case 1:o.path=a.set(),n=1.6*i.lineWidth,o.path.push(zn.radicalBullet(a,r.add(new D(-n,0)),i),zn.radicalBullet(a,r.add(new D(n,0)),i)),o.path.attr("fill",t.color);break;case 2:o.path=a.set(),o.path.push(zn.radicalBullet(a,r,i)),o.path.attr("fill",t.color);break;case 3:o.path=a.set(),n=1.6*i.lineWidth,o.path.push(zn.radicalCap(a,r.add(new D(-n,0)),i),zn.radicalCap(a,r.add(new D(n,0)),i)),o.path.attr("stroke",t.color)}o.rbb=Ln.relBox(o.path.getBBox());var s=-.5*(t.label.rbb.height+o.rbb.height);return 3===t.a.radical&&(s-=i.lineWidth/2),Wn(o.path,o.rbb,0,s),o}(this,s);t.addReObjectPath(Pn.data,this.visel,S.path,l,!0)}if(0!==this.a.isotope){var R=function(t,e,n){var r=Q.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,o={};return o.text=t.a.isotope.toString(),o.path=e.paper.text(r.x,r.y,o.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),o.rbb=Ln.relBox(o.path.getBBox()),zn.recenterText(o.path,o.rbb),Wn(o.path,o.rbb,n-.5*o.rbb.width-a,-.3*t.label.rbb.height),o}(this,s,v);v-=R.rbb.width+p,t.addReObjectPath(Pn.data,this.visel,R.path,l,!0)}if(!y&&!this.a.alias&&g>0&&function(t,e){return t===Fn.On||t===Fn.Terminal&&e.a.neighbors.length<2||t===Fn.Hetero&&"c"!==e.label.text.toLowerCase()||t===Fn.TerminalAndHetero&&(e.a.neighbors.length<2||"c"!==e.label.text.toLowerCase())}(n.showHydrogenLabels,this)){var A=function(t,e,n,r){var i=r.hydroIndex,a=t.hydrogenOnTheLeft,o=Q.obj2scaled(t.a.pp,e.options),s=e.options,l=.5*s.lineWidth,c=r.hydrogen;return c.text="H",c.path=e.paper.text(o.x,o.y,c.text).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),c.rbb=Ln.relBox(c.path.getBBox()),zn.recenterText(c.path,c.rbb),a||(Wn(c.path,c.rbb,r.rightMargin+.5*c.rbb.width+l,0),r.rightMargin+=c.rbb.width+l),n>1&&((i={}).text=n.toString(),i.path=e.paper.text(o.x,o.y,i.text).attr({font:s.font,"font-size":s.fontszsub,fill:t.color}),i.rbb=Ln.relBox(i.path.getBBox()),zn.recenterText(i.path,i.rbb),a||(Wn(i.path,i.rbb,r.rightMargin+.5*i.rbb.width*(s.zoom>1?1:s.zoom)+l,.2*t.label.rbb.height),r.rightMargin+=i.rbb.width+l)),a&&(null!=i&&(Wn(i.path,i.rbb,r.leftMargin-.5*i.rbb.width-l,.2*t.label.rbb.height),r.leftMargin-=i.rbb.width+l),Wn(c.path,c.rbb,r.leftMargin-.5*c.rbb.width*(n>1&&s.zoom<1?s.zoom:1)-l,0),r.leftMargin-=c.rbb.width+l),Object.assign(r,{hydrogen:c,hydroIndex:i})}(this,s,g,{hydrogen:{},hydroIndex:E,rightMargin:m,leftMargin:v}),O=A.hydrogen;E=A.hydroIndex,m=A.rightMargin,v=A.leftMargin,t.addReObjectPath(Pn.data,this.visel,O.path,l,!0),null!=E&&t.addReObjectPath(Pn.data,this.visel,E.path,l,!0)}if(0!==this.a.charge&&n.showCharge){var P=function(t,e,n){var r=Q.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,o={text:""},s=Math.abs(t.a.charge);return 1!==s&&(o.text=s.toString()),t.a.charge<0?o.text+="–":o.text+="+",o.path=e.paper.text(r.x,r.y,o.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),o.rbb=Ln.relBox(o.path.getBBox()),zn.recenterText(o.path,o.rbb),Wn(o.path,o.rbb,n+.5*o.rbb.width+a,-.3*t.label.rbb.height),o}(this,s,m);m+=P.rbb.width+p,t.addReObjectPath(Pn.data,this.visel,P.path,l,!0)}if(this.a.explicitValence>=0&&n.showValence){var k=function(t,e,n){var r=Q.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,o={};if(o.text={0:"0",1:"I",2:"II",3:"III",4:"IV",5:"V",6:"VI",7:"VII",8:"VIII",9:"IX",10:"X",11:"XI",12:"XII",13:"XIII",14:"XIV"}[t.a.explicitValence],!o.text)throw new Error("invalid valence "+t.a.explicitValence.toString());return o.text="("+o.text+")",o.path=e.paper.text(r.x,r.y,o.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),o.rbb=Ln.relBox(o.path.getBBox()),zn.recenterText(o.path,o.rbb),Wn(o.path,o.rbb,n+.5*o.rbb.width+a,-.3*t.label.rbb.height),o}(this,s,m);m+=k.rbb.width+p,t.addReObjectPath(Pn.data,this.visel,k.path,l,!0)}if(this.a.badConn&&n.showValenceWarnings){var T=function(t,e,n,r){var i=Q.obj2scaled(t.a.pp,e.options),a=.5*e.options.lineWidth,o=Ln.tfx,s={},l=i.y+t.label.rbb.height/2+a;return s.path=e.paper.path("M{0},{1}L{2},{3}",o(i.x+n),o(l),o(i.x+r),o(l)).attr(e.options.lineattr).attr({stroke:"#F00"}),s.rbb=Ln.relBox(s.path.getBBox()),s}(this,s,v,m);t.addReObjectPath(Pn.warnings,this.visel,T.path,l,!0)}x&&Wn(x.path,x.rbb,-.5*b.rbb.width-.5*x.rbb.width-p,.3*b.rbb.height)}this.a.attpnt&&function(t,e,n,r){var i,a,o=Q.obj2scaled(t.a.pp,e.options),s=e.options,l=Ln.tfx;for(i=0;i<4;++i){var c="";if(t.a.attpnt&1<<i){for(c.length>0&&(c+=" "),c+="∗",a=0;a<(0===i?0:i+1);++a)c+="'";var u=new D(o),h=o.addScaled(n,.7*s.scale),d=e.paper.text(h.x,h.y,c).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),f=Ln.relBox(d.getBBox());zn.recenterText(d,f);var p=n.negated();h=h.addScaled(p,Ln.shiftRayBox(h,p,nt.fromRelBox(f))+s.lineWidth/2),u=qn(t,u,n,s.lineWidth);var m=n.rotateSC(1,0),v=h.addScaled(m,.05*s.scale).addScaled(p,.09*s.scale),g=h.addScaled(m,-.05*s.scale).addScaled(p,.09*s.scale),y=e.paper.set();y.push(d,e.paper.path("M{0},{1}L{2},{3}M{4},{5}L{2},{3}L{6},{7}",l(u.x),l(u.y),l(h.x),l(h.y),l(v.x),l(v.y),l(g.x),l(g.y)).attr(e.options.lineattr).attr({"stroke-width":s.lineWidth/2})),r(Pn.indices,t.visel,y,o),n=n.rotate(Math.PI/6)}}}(this,s,Yn(this,t.molecule),t.addReObjectPath.bind(t));var B=this.a.stereoLabel,C=function(t){var e="";if(t.a.aam>0&&(e+=t.a.aam),t.a.invRet>0)if(e.length>0&&(e+=","),1===t.a.invRet)e+="Inv";else{if(2!==t.a.invRet)throw new Error("Invalid value for the invert/retain 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0:r.a.fragment),N=t.molecule.frags.get(I),_=(function(t,e,n){if(!t)return!1;var r=t.match(/\D+/g)[0];switch(e){case Tn.Off:return!1;case Tn.On:return!0;case Tn.Classic:return!(n!==W.Mixed&&r!==G.Or);case Tn.IUPAC:return!(n!==W.Mixed||r===G.Abs);default:return!0}}(B,n.stereoLabelStyle,null==N?void 0:N.enhancedStereoFlag)?"".concat(B,"\n"):"")+(M.length>0?"".concat(M,"\n"):"")+(C.length>0?".".concat(C,"."):"");if(_.length>0){var j=L.get(this.a.label),F=s.paper.text(l.x,l.y,_).attr({font:n.font,"font-size":n.fontszsub,fill:n.atomColoring&&j?Z[this.a.label]:"#000"});if(B){var z=function(t,e){return e&&t.colorStereogenicCenters!==kn.Off&&t.colorStereogenicCenters!==kn.BondsOnly?Vn(t,e):"#000"}(s.options,B);F.node.childNodes[0].setAttribute("fill",z);var H=function(t,e){var n=e.match(/\D+/g)[0],r=+e.replace(n,"");return t.autoFadeOfStereoLabels&&n!==G.Abs&&t.colorStereogenicCenters!==kn.Off&&t.colorStereogenicCenters!==kn.BondsOnly?Math.max(1-(r-1)/10,.3):1}(s.options,B);F.node.childNodes[0].setAttribute("fill-opacity",H)}var U=Ln.relBox(F.getBBox());zn.recenterText(F,U);for(var V=this.visel,q=3,$=Yn(this,t.molecule),X=0;X<V.exts.length;++X)q=Math.max(q,Ln.shiftRayBox(l,$,V.exts[X].translate(l)));q+=Ln.shiftRayBox(l,$.negated(),nt.fromRelBox(U)),Wn(F,U,($=$.scaled(8+q)).x,$.y),t.addReObjectPath(Pn.data,this.visel,F,l,!0)}var K=t.molecule.highlights,J=!1,tt="";if(K.forEach((function(t){var n,r=null===(n=t.atoms)||void 0===n?void 0:n.includes(e);J=J||r,r&&(tt=t.color)})),J){var et={fill:tt,stroke:"none"},rt=Q.obj2scaled(this.a.pp,t.render.options),it=s.paper.circle(rt.x,rt.y,.8*n.atomSelectionPlateRadius).attr(et);t.addReObjectPath(Pn.hovering,this.visel,it)}}}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Mn);function Vn(t,e){switch(e.match(/\D+/g)[0]){case G.And:return t.colorOfAndCenters;case G.Or:return t.colorOfOrCenters;case G.Abs:return t.colorOfAbsoluteCenters;default:return"#000"}}function Wn(t,e,n,r){t.translateAbs(n,r),e.x+=n,e.y+=r}function Yn(t,e){var n=[];t.a.neighbors.forEach((function(t){var r=e.halfBonds.get(t);r&&n.push(r.ang)})),n=n.sort((function(t,e){return t-e}));for(var r=[],i=0;i<n.length-1;++i)r.push(n[(i+1)%n.length]-n[i]);r.push(n[0]-n[n.length-1]+2*Math.PI);for(var a=0,o=-Math.PI/2,s=0;s<n.length;++s)r[s]>a&&(a=r[s],o=n[s]+r[s]/2);return new D(Math.cos(o),Math.sin(o))}function qn(t,e,n,r){for(var i=0,a=t.visel,o=0;o<a.exts.length;++o){var s=a.exts[o].translate(e);i=Math.max(i,Ln.shiftRayBox(e,n,s))}return i>0&&(e=e.addScaled(n,i+r)),e}var $n=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(t){var e;return(0,r.Z)(this,s),e=o.call(this,"bond"),(0,a.Z)((0,v.Z)(e),"neihbid1",-1),(0,a.Z)((0,v.Z)(e),"neihbid2",-1),e.b=t,e.doubleBondShift=0,e}return(0,i.Z)(s,[{key:"drawHover",value:function(t){var e=this.makeHoverPlate(t);return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"makeHoverPlate",value:function(t){var e=t.options;ir(this,t.ctab,e);var n=this.b,r=t.ctab.sgroups,i=t.ctab.molecule.functionalGroups;if(ut.isBondInContractedFunctionalGroup(n,r,i,!0))return null;var a=Q.obj2scaled(this.b.center,e);return t.paper.circle(a.x,a.y,.8*e.atomSelectionPlateRadius).attr(e.hoverStyle)}},{key:"makeSelectionPlate",value:function(t,e,n){ir(this,t,n);var r=this.b,i=t.render.ctab.sgroups,a=t.render.ctab.molecule.functionalGroups;if(ut.isBondInContractedFunctionalGroup(r,i,a,!0))return null;var o=Q.obj2scaled(this.b.center,n);return e.circle(o.x,o.y,.8*n.atomSelectionPlateRadius).attr(n.selectionStyle)}},{key:"show",value:function(t,e,n){var r=t.render,i=t.molecule,a=t.molecule.bonds.get(e),o=t.molecule.sgroups,s=t.molecule.functionalGroups;if(!ut.isBondInContractedFunctionalGroup(a,o,s,!1)){var l=r.paper,c=void 0!==this.b.hb1?i.halfBonds.get(this.b.hb1):null,u=void 0!==this.b.hb2?i.halfBonds.get(this.b.hb2):null;if(function(t,e,n){var r=[e.b.begin,e.b.end].map((function(e){var r=n.molecule.atoms.get(e),i=Xn(r,t,!1,n);return i<0?-1:r.neighbors[i]}));e.boldStereo=r[0]>=0&&r[1]>=0}(e,this,t),ir(this,t,n),function(t,e){var n=t.b.hb1,r=t.b.hb2;if(!n&&0!==n||!r&&0!==r)t.doubleBondShift=or(e,t);else{var i=e.halfBonds.get(n).loop,a=e.halfBonds.get(r).loop;if(i>=0&&a>=0){var o=e.loops.get(i).dblBonds,s=e.loops.get(a).dblBonds,l=e.loops.get(i).hbs.length,c=e.loops.get(a).hbs.length;t.doubleBondShift=function(t,e,n,r){return 6===t&&6!==e&&(n>1||1===r)?-1:6===e&&6!==t&&(r>1||1===n)?1:e*n>t*r?-1:e*n<t*r?1:e>t?-1:1}(l,c,o,s)}else t.doubleBondShift=i>=0?-1:a>=0?1:or(e,t)}}(this,i),c&&u){this.path=function(t,e,n,r){var i,a,o=null,s=t.render,l=t.molecule,c=!(null!==(i=t.atoms.get(n.begin))&&void 0!==i&&i.showLabel),u=!(null!==(a=t.atoms.get(r.begin))&&void 0!==a&&a.showLabel);switch(e.b.type){case Y.PATTERN.TYPE.SINGLE:switch(e.b.stereo){case Y.PATTERN.STEREO.UP:Kn(n.bid,e,t),o=e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?Qn(s,n,r,e,l):function(t,e,n,r,i){var a=e.p,o=n.p,s=e.norm,l=t.options,c=.7*l.stereoBond,u=o.addScaled(s,c),h=o.addScaled(s,-c);if(r.neihbid2>=0){var d=er(n,r.neihbid2,l.stereoBond,i);u=d[0],h=d[1]}return zn.bondSingleUp(t.paper,a,u,h,l,Jn(l,r,i))}(s,n,r,e,l);break;case Y.PATTERN.STEREO.DOWN:o=function(t,e,n,r,i){var a=e.p,o=n.p,s=t.options,l=o.sub(a),c=l.length()+.2;l=l.normalized();var u=1.2*s.lineWidth,h=Math.max(Math.floor((c-s.lineWidth)/(s.lineWidth+u)),0)+2,d=c/(h-1);return zn.bondSingleDown(t.paper,e,l,h,d,s,Jn(s,r,i))}(s,n,r,e,l);break;case Y.PATTERN.STEREO.EITHER:o=function(t,e,n,r,i){var a=e.p,o=n.p,s=t.options,l=o.sub(a),c=l.length();l=l.normalized();var u=.6*s.lineWidth,h=Math.max(Math.floor((c-s.lineWidth)/(s.lineWidth+u)),0)+2,d=c/(h-.5);return zn.bondSingleEither(t.paper,e,l,h,d,s,Jn(s,r,i))}(s,n,r,e,l);break;default:o=zn.bondSingle(s.paper,n,r,s.options,Jn(s.options,e,l))}break;case Y.PATTERN.TYPE.DOUBLE:Kn(n.bid,e,t),o=e.b.stereo===Y.PATTERN.STEREO.NONE&&e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?function(t,e,n,r,i,a,o){var s=e.p,l=n.p,c=e.norm,u=r.doubleBondShift,h=1.5*t.options.stereoBond,d=s.addScaled(c,h*u),f=l.addScaled(c,h*u);u>0?(a&&(d=d.addScaled(e.dir,h*tr(e.rightCos,e.rightSin))),o&&(f=f.addScaled(e.dir,-h*tr(n.leftCos,n.leftSin)))):u<0&&(a&&(d=d.addScaled(e.dir,h*tr(e.leftCos,e.leftSin))),o&&(f=f.addScaled(e.dir,-h*tr(n.rightCos,n.rightSin))));var p=Qn(t,e,n,r,i);return zn.bondDoubleStereoBold(t.paper,p,d,f,t.options,Jn(t.options,r,i))}(s,n,r,e,l,c,u):function(t,e,n,r,i,a){var o=r.b.stereo===Y.PATTERN.STEREO.CIS_TRANS,s=e.p,l=n.p,c=e.norm,u=o?0:r.doubleBondShift,h=t.options,d=h.bondSpace/2,f=d+u*d,p=u*d-d,m=s.addScaled(c,f),v=l.addScaled(c,f),g=s.addScaled(c,p),y=l.addScaled(c,p);return u>0?(i&&(m=m.addScaled(e.dir,h.bondSpace*tr(e.rightCos,e.rightSin))),a&&(v=v.addScaled(e.dir,-h.bondSpace*tr(n.leftCos,n.leftSin)))):u<0&&(i&&(g=g.addScaled(e.dir,h.bondSpace*tr(e.leftCos,e.leftSin))),a&&(y=y.addScaled(e.dir,-h.bondSpace*tr(n.rightCos,n.rightSin)))),zn.bondDouble(t.paper,m,g,v,y,o,h)}(s,n,r,e,c,u);break;case Y.PATTERN.TYPE.TRIPLE:o=zn.bondTriple(s.paper,n,r,s.options);break;case Y.PATTERN.TYPE.AROMATIC:var h,d;o=n.loop>=0&&(null===(h=l.loops.get(n.loop))||void 0===h?void 0:h.aromatic)||r.loop>=0&&(null===(d=l.loops.get(r.loop))||void 0===d?void 0:d.aromatic)?zn.bondSingle(s.paper,n,r,s.options):nr(s,n,r,e,c,u);break;case Y.PATTERN.TYPE.SINGLE_OR_DOUBLE:o=function(t,e,n){var r=e.p,i=n.p,a=t.options,o=D.dist(r,i)/Number((a.bondSpace+a.lineWidth).toFixed());return 1&o||(o+=1),zn.bondSingleOrDouble(t.paper,e,n,o,a)}(s,n,r);break;case Y.PATTERN.TYPE.SINGLE_OR_AROMATIC:case Y.PATTERN.TYPE.DOUBLE_OR_AROMATIC:o=nr(s,n,r,e,c,u);break;case Y.PATTERN.TYPE.ANY:o=zn.bondAny(s.paper,n,r,s.options);break;case Y.PATTERN.TYPE.HYDROGEN:o=zn.bondHydrogen(s.paper,n,r,s.options);break;case Y.PATTERN.TYPE.DATIVE:o=zn.bondDative(s.paper,n,r,s.options);break;default:throw new Error("Bond type "+e.b.type+" not supported")}return o}(t,this,c,u),this.rbb=Ln.relBox(this.path.getBBox()),t.addReObjectPath(Pn.data,this.visel,this.path,null,!0);var h={};h.path=function(t,e,n,r){var i=n.p,a=r.p,o=a.add(i).scaled(.5),s=a.sub(i).normalized(),l=s.rotateSC(1,0),c=[],u=t.options.lineWidth,h=t.options.bondSpace/2,d=u,f=2*u,p=1.5*h,m=1.5*h,v=3*h,g=.2;switch(e.b.reactingCenterStatus){case Y.PATTERN.REACTING_CENTER.NOT_CENTER:c.push(o.addScaled(l,v).addScaled(s,g*v)),c.push(o.addScaled(l,-v).addScaled(s,-.2*v)),c.push(o.addScaled(l,v).addScaled(s,-.2*v)),c.push(o.addScaled(l,-v).addScaled(s,g*v));break;case Y.PATTERN.REACTING_CENTER.CENTER:c.push(o.addScaled(l,v).addScaled(s,g*v).addScaled(s,d)),c.push(o.addScaled(l,-v).addScaled(s,-.2*v).addScaled(s,d)),c.push(o.addScaled(l,v).addScaled(s,g*v).addScaled(s,-d)),c.push(o.addScaled(l,-v).addScaled(s,-.2*v).addScaled(s,-d)),c.push(o.addScaled(s,p).addScaled(l,m)),c.push(o.addScaled(s,-p).addScaled(l,m)),c.push(o.addScaled(s,p).addScaled(l,-m)),c.push(o.addScaled(s,-p).addScaled(l,-m));break;case Y.PATTERN.REACTING_CENTER.MADE_OR_BROKEN:c.push(o.addScaled(l,v).addScaled(s,f)),c.push(o.addScaled(l,-v).addScaled(s,f)),c.push(o.addScaled(l,v).addScaled(s,-f)),c.push(o.addScaled(l,-v).addScaled(s,-f));break;case Y.PATTERN.REACTING_CENTER.ORDER_CHANGED:c.push(o.addScaled(l,v)),c.push(o.addScaled(l,-v));break;case Y.PATTERN.REACTING_CENTER.MADE_OR_BROKEN_AND_CHANGED:c.push(o.addScaled(l,v).addScaled(s,f)),c.push(o.addScaled(l,-v).addScaled(s,f)),c.push(o.addScaled(l,v).addScaled(s,-f)),c.push(o.addScaled(l,-v).addScaled(s,-f)),c.push(o.addScaled(l,v)),c.push(o.addScaled(l,-v));break;default:return null}return zn.reactingCenter(t.paper,c,t.options)}(r,this,c,u),h.path&&(h.rbb=Ln.relBox(h.path.getBBox()),t.addReObjectPath(Pn.data,this.visel,h.path,null,!0));var d={};d.path=function(t,e,n,r){var i=t.options,a=null;if(e.b.topology===Y.PATTERN.TOPOLOGY.RING)a="rng";else{if(e.b.topology!==Y.PATTERN.TOPOLOGY.CHAIN)return null;a="chn"}var o=n.p,s=r.p,l=s.add(o).scaled(.5),c=s.sub(o).normalized().rotateSC(1,0),u=i.lineWidth;e.doubleBondShift>0?c=c.scaled(-e.doubleBondShift):0===e.doubleBondShift&&(u+=i.bondSpace/2);var h=new D(2,1).scaled(i.bondSpace);e.b.type===Y.PATTERN.TYPE.TRIPLE&&(u+=i.bondSpace);var d=l.add(new D(c.x*(h.x+u),c.y*(h.y+u)));return zn.topologyMark(t.paper,d,a,i)}(r,this,c,u),d.path&&(d.rbb=Ln.relBox(d.path.getBBox()),t.addReObjectPath(Pn.data,this.visel,d.path,null,!0)),this.setHover(this.hover,r);var f=null,p=.6*n.subFontSize;n.showBondIds&&(f=rr(e,l,c,u,p,.5,.5,c.norm),t.addReObjectPath(Pn.indices,this.visel,f)),n.showHalfBondIds&&(f=rr(this.b.hb1,l,c,u,p,.8,.2,c.norm),t.addReObjectPath(Pn.indices,this.visel,f),f=rr(this.b.hb2,l,c,u,p,.2,.8,u.norm),t.addReObjectPath(Pn.indices,this.visel,f)),n.showLoopIds&&!n.showBondIds&&(f=rr(c.loop,l,c,u,p,.5,.5,u.norm),t.addReObjectPath(Pn.indices,this.visel,f),f=rr(u.loop,l,c,u,p,.5,.5,c.norm),t.addReObjectPath(Pn.indices,this.visel,f));var m=t.molecule.highlights,v=!1,g="";if(m.forEach((function(t){var n,r=null===(n=t.bonds)||void 0===n?void 0:n.includes(e);v=v||r,r&&(g=t.color)})),v){var y={fill:g,stroke:g,"stroke-width":7*n.lineattr["stroke-width"],"stroke-linecap":"round"},b=Q.obj2scaled(this.b.center,t.render.options),x=function(t,e,n){var r={x:e.p.x,y:e.p.y},i={x:n.p.x,y:n.p.y},a=t.render.paper,o="M".concat(r.x,",").concat(r.y," L").concat(i.x,",").concat(i.y);return a.path(o)}(t,c,u);x.attr(y),t.addReObjectPath(Pn.hovering,this.visel,x,b,!0)}}}}}],[{key:"isSelectable",value:function(){return!0}}]),s}(Mn);function Xn(t,e,n,r){return t.neighbors.findIndex((function(t){var i=r.molecule.halfBonds.get(t);if(!i||i.bid===e)return!1;var a=r.bonds.get(i.bid);return!!a&&(a.b.type===Y.PATTERN.TYPE.SINGLE&&a.b.stereo===Y.PATTERN.STEREO.UP?a.b.end===i.begin||a.boldStereo&&n:!(a.b.type!==Y.PATTERN.TYPE.DOUBLE||a.b.stereo!==Y.PATTERN.STEREO.NONE||!n||!a.boldStereo))}))}function Kn(t,e,n){var r,i,a=[e.b.begin,e.b.end].map((function(e){var r=n.molecule.atoms.get(e);if(!r)return-1;var i=Xn(r,t,!0,n);return i<0?-1:r.neighbors[i]}));e.neihbid1=null!==(r=n.atoms.get(e.b.begin))&&void 0!==r&&r.showLabel?-1:a[0],e.neihbid2=null!==(i=n.atoms.get(e.b.end))&&void 0!==i&&i.showLabel?-1:a[1]}function Jn(t,e,n){var r,i,a="#000";if(0===e.b.stereo)return a;var o=null===(r=n.atoms.get(e.b.begin))||void 0===r?void 0:r.stereoLabel,s=null===(i=n.atoms.get(e.b.end))||void 0===i?void 0:i.stereoLabel,l="";return o&&!s?l=o:!o&&s&&(l=s),l&&t.colorStereogenicCenters!==kn.Off&&t.colorStereogenicCenters!==kn.LabelsOnly?Vn(t,l):a}function Qn(t,e,n,r,i){var a=t.options,o=er(e,r.neihbid1,a.stereoBond,i),s=er(n,r.neihbid2,a.stereoBond,i),l=o[0],c=o[1],u=s[0],h=s[1];return zn.bondSingleStereoBold(t.paper,l,c,u,h,a,Jn(a,r,i))}function tr(t,e){return e<0||Math.abs(t)>.9?0:e/(1-t)}function er(t,e,n,r){var i=r.halfBonds.get(e),a=D.dot(t.dir,i.dir),o=D.cross(t.dir,i.dir),s=Math.sqrt(.5*(1-a)),l=i.dir.rotateSC((o>=0?-1:1)*s,Math.sqrt(.5*(1+a))),c=t.p.addScaled(l,.7*n/(s+.3)),u=t.p.addScaled(l.negated(),.7*n/(s+.3));return o>0?[c,u]:[u,c]}function nr(t,e,n,r,i,a){var o=[.125,.125,.005,.125],s=null,l=null,c=t.options,u=r.doubleBondShift;r.b.type===Y.PATTERN.TYPE.SINGLE_OR_AROMATIC&&(s=u>0?1:2,l=o.map((function(t){return t*c.scale}))),r.b.type===Y.PATTERN.TYPE.DOUBLE_OR_AROMATIC&&(s=3,l=o.map((function(t){return t*c.scale})));var h=function(t,e,n,r,i,a,o,s){var l=t.p,c=e.p,u=t.norm,h=a/2,d=h+n*h,f=n*h-h,p=l.addScaled(u,d),m=c.addScaled(u,d),v=l.addScaled(u,f),g=c.addScaled(u,f);return n>0?(r&&(p=p.addScaled(t.dir,a*tr(t.rightCos,t.rightSin))),i&&(m=m.addScaled(t.dir,-a*tr(e.leftCos,e.leftSin)))):n<0&&(r&&(v=v.addScaled(t.dir,a*tr(t.leftCos,t.leftSin))),i&&(g=g.addScaled(t.dir,-a*tr(e.rightCos,e.rightSin)))),zn.aromaticBondPaths(p,v,m,g,o,s)}(e,n,u,i,a,c.bondSpace,s,l);return zn.bondAromatic(t.paper,h,u,c)}function rr(t,e,n,r,i,a,o,s){var l=D.lc(n.p,a,r.p,o,s,i),c=e.text(l.x,l.y,t.toString()),u=Ln.relBox(c.getBBox());return zn.recenterText(c,u),c}function ir(t,e,n){var r=e.render,i=e.atoms.get(t.b.begin),a=e.atoms.get(t.b.end);if(i&&a&&void 0!==t.b.hb1&&void 0!==t.b.hb2){var o=Q.obj2scaled(i.a.pp,r.options),s=Q.obj2scaled(a.a.pp,r.options),l=e.molecule.halfBonds.get(t.b.hb1),c=e.molecule.halfBonds.get(t.b.hb2);null!=l&&l.dir&&null!=c&&c.dir&&(l.p=ar(i,o,l.dir,2*n.lineWidth),c.p=ar(a,s,c.dir,2*n.lineWidth),t.b.center=D.lc2(i.a.pp,.5,a.a.pp,.5),t.b.len=D.dist(o,s),t.b.sb=5*n.lineWidth,t.b.sa=Math.max(t.b.sb,t.b.len/2-2*n.lineWidth),t.b.angle=180*Math.atan2(l.dir.y,l.dir.x)/Math.PI)}}function ar(t,e,n,r){for(var i=0,a=t.visel,o=0;o<a.exts.length;++o){var s=a.exts[o].translate(e);i=Math.max(i,Ln.shiftRayBox(e,n,s))}return i>0&&(e=e.addScaled(n,i+r)),e}function or(t,e){if(!e.b.hb1&&0!==e.b.hb1||!e.b.hb2&&0!==e.b.hb2)return 0;var n=t.halfBonds.get(e.b.hb1),r=t.halfBonds.get(e.b.hb2);if(!n||!r)return 0;var i=(n.leftSin>.3?1:0)+(r.rightSin>.3?1:0),a=(r.leftSin>.3?1:0)+(n.rightSin>.3?1:0);return i>a?-1:i<a||(n.leftSin>.3?1:0)+(n.rightSin>.3?1:0)==1?1:0}var sr=new WeakMap,lr=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(){var t,e,n,i;return(0,r.Z)(this,s),t=o.call(this,"enhancedFlag"),e=(0,v.Z)(t),i={writable:!0,value:void 0},function(t,e){if(e.has(t))throw new TypeError("Cannot initialize the same private elements twice on an object")}(e,n=sr),n.set(e,i),t}return(0,i.Z)(s,[{key:"hoverPath",value:function(t){var e=nt.fromRelBox((0,p.Z)(this,sr).getBBox()),n=e.p1.sub(e.p0),r=e.p0.sub(t.options.offset);return t.paper.rect(r.x,r.y,n.x,n.y)}},{key:"drawHover",value:function(t){var e;if(null===(e=(0,p.Z)(this,sr))||void 0===e||!e.attrs)return null;var n=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,n),n}},{key:"makeSelectionPlate",value:function(t,e,n){var r;return null!==(r=(0,p.Z)(this,sr))&&void 0!==r&&r.attrs?this.hoverPath(t.render).attr(n.selectionStyle):null}},{key:"show",value:function(t,e,n){var r,i=t.render,o=t.molecule.frags.get(e);if(null!=o&&o.enhancedStereoFlag){var s=o.stereoFlagPosition?o.stereoFlagPosition:J.getDefaultStereoFlagPosition(t.molecule,e),l=i.paper,c=Q.obj2scaled(s,n),u=(r={},(0,a.Z)(r,W.Abs,n.absFlagLabel),(0,a.Z)(r,W.And,n.andFlagLabel),(0,a.Z)(r,W.Mixed,n.mixedFlagLabel),(0,a.Z)(r,W.Or,n.orFlagLabel),r);n.showStereoFlags&&(0,f.Z)(this,sr,l.text(c.x,c.y,o.enhancedStereoFlag?u[o.enhancedStereoFlag]:"").attr({font:n.font,"font-size":n.fontsz,fill:"#000"})),i.ctab.addReObjectPath(Pn.data,this.visel,(0,p.Z)(this,sr),null,!0)}}}],[{key:"isSelectable",value:function(){return!0}}]),s}(Mn);var cr=function(t){(0,l.Z)(s,t);var e,a,o=(e=s,a=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,n=(0,u.Z)(e);if(a){var r=(0,u.Z)(this).constructor;t=Reflect.construct(n,arguments,r)}else t=n.apply(this,arguments);return(0,c.Z)(this,t)});function s(t){var e;return(0,r.Z)(this,s),(e=o.call(this,"frag")).item=t,e}return(0,i.Z)(s,[{key:"fragGetAtoms",value:function(t,e){return Array.from(t.atoms.keys()).filter((function(n){return t.atoms.get(n).a.fragment===e}))}},{key:"fragGetBonds",value:function(t,e){return Array.from(t.bonds.keys()).filter((function(n){var r=t.bonds.get(n).b,i=t.atoms.get(r.begin).a.fragment,a=t.atoms.get(r.end).a.fragment;return i===e&&a===e}))}},{key:"calcBBox",value:function(t,e,r){var i;return t.atoms.forEach((function(t){if(t.a.fragment===e){var a=t.visel.boundingBox;if(a)r||(r=n.g._ui_editor.render),a=a.translate((r.options.offset||new D).negated()).transform(Q.scaled2obj,r.options);else{a=new nt(t.a.pp,t.a.pp);var o=new D(.05*3,.05*3);a=a.extend(o,o)}i=i?nt.union(i,a):a}})),i}},{key:"_draw",value:function(t,e,n){var r=this.calcBBox(t.ctab,e,t);if(r){var i=Q.obj2scaled(new D(r.p0.x,r.p0.y),t.options),a=Q.obj2scaled(new D(r.p1.x,r.p1.y),t.options);return t.paper.rect(i.x,i.y,a.x-i.x,a.y-i.y,0).attr(n)}}},{key:"draw",value:function(t){return null}},{key:"drawHover",value:function(t){}},{key:"setHover",value:function(t,e){var n=e.ctab.frags.keyOf(this);(n||0===n)&&(n=parseInt(n,10),e.ctab.atoms.forEach((function(r){r.a.fragment===n&&r.setHover(t,e)})),e.ctab.bonds.forEach((function(r){e.ctab.atoms.get(r.b.begin).a.fragment===n&&r.setHover(t,e)})))}}],[{key:"isSelectable",value:function(){return!1}}]),s}(Mn);var ur=new D(.05*3,.05*3),hr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"rgroup")).labelBox=null,e.item=t,e}return(0,i.Z)(o,[{key:"getAtoms",value:function(t){var e=[];return this.item.frags.forEach((function(n){e=e.concat(t.ctab.frags.get(n).fragGetAtoms(t.ctab,n))})),e}},{key:"getBonds",value:function(t){var e=[];return this.item.frags.forEach((function(n){e=e.concat(t.ctab.frags.get(n).fragGetBonds(t.ctab,n))})),e}},{key:"calcBBox",value:function(t){var e=null;return this.item.frags.forEach((function(n){var r=t.ctab.frags.get(n).calcBBox(t.ctab,n,t);r&&(e=e?nt.union(e,r):r)})),e&&(e=e.extend(ur,ur)),e}},{key:"draw",value:function(t,e){var n=this.calcBBox(t);if(!n)return{};var r={data:[]},i=Q.obj2scaled(n.p0,e),a=Q.obj2scaled(n.p1,e),o=t.paper.set();(function(t,e,n,r){r=Q.obj2scaled(r||new D(1,0),e.options);var i=Math.min(.25,.3*n.sz().x),a=n.p1.y-n.p0.y,o=.5*(n.p1.y+n.p0.y),s=zn.bracket(e.paper,r.negated(),r.negated().rotateSC(1,0),Q.obj2scaled(new D(n.p0.x,o),e.options),i,a,e.options),l=zn.bracket(e.paper,r,r.rotateSC(1,0),Q.obj2scaled(new D(n.p1.x,o),e.options),i,a,e.options);t.push(s,l)})(o,t,n),r.data.push(o);var s=t.ctab.rgroups.keyOf(this),l=t.paper.set(),c=t.paper.text(i.x,(i.y+a.y)/2,"R"+s+"=").attr({font:e.font,"font-size":e.fontRLabel,fill:"black"}),u=Ln.relBox(c.getBBox());c.translateAbs(-u.width/2-e.lineWidth,0),l.push(c);for(var h={font:e.font,"font-size":e.fontRLogic,fill:"black"},d=[dr(s,this.item)],f=u.height/2+e.lineWidth/2,p=0;p<d.length;++p){var m=t.paper.text(i.x,(i.y+a.y)/2,d[p]).attr(h),v=Ln.relBox(m.getBBox());f+=v.height/2,m.translateAbs(-v.width/2-6*e.lineWidth,f),f+=v.height/2+e.lineWidth/2,r.data.push(m),l.push(m)}return r.data.push(c),this.labelBox=nt.fromRelBox(l.getBBox()).transform(Q.scaled2obj,t.options),r}},{key:"_draw",value:function(t,e,n){if(!this.getVBoxObj(t))return null;var r=this.getVBoxObj(t).extend(ur,ur);if(!r)return null;var i=Q.obj2scaled(r.p0,t.options),a=Q.obj2scaled(r.p1,t.options);return t.paper.rect(i.x,i.y,a.x-i.x,a.y-i.y,0).attr(n)}},{key:"drawHover",value:function(t){var e=t.ctab.rgroups.keyOf(this);if(!e)return null;var n=this._draw(t,e,t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,n),this.item.frags.forEach((function(e,n){t.ctab.frags.get(n).drawHover(t)})),n}},{key:"show",value:function(t,e,n){var r=this,i=this.draw(t.render,n);Object.keys(i).forEach((function(e){for(;i[e].length>0;)t.addReObjectPath(Pn.data,r.visel,i[e].shift(),null,!0)}))}}],[{key:"isSelectable",value:function(){return!1}}]),o}(Mn);function dr(t,e){var n,r=e.ifthen>0?"IF ":"",i=e.range.startsWith(">")||e.range.startsWith("<")||e.range.startsWith("=");n=e.range.length>0?i?e.range:"="+e.range:">0";var a=e.resth?" (RestH)":"",o=e.ifthen>0?"\nTHEN R"+e.ifthen.toString():"";return"".concat(r,"R").concat(t.toString()).concat(n).concat(a).concat(o)}function fr(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function pr(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?fr(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):fr(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}var mr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"rxnArrow")).item=t,e}return(0,i.Z)(o,[{key:"calcDistance",value:function(t,e){var n=new D(t.x,t.y),r=this.getReferencePointDistance(t),i=this.item,a=vr(i.pos,n);if(mt.isElliptical(i)){var o=this.getReferencePoints(),s=(0,m.Z)(o,3),l=s[0],c=s[1],u=s[2];a=Math.min(a,vr([l,u],n),vr([u,c],n))}var h=r.minDist<=8/e?r.refPoint:null;return{minDist:a=Math.min(r.minDist,a),refPoint:h}}},{key:"getReferencePointDistance",value:function(t){var e=[];return this.getReferencePoints().forEach((function(n){e.push({minDist:Math.abs(D.dist(t,n)),refPoint:n})})),e.reduce((function(t,e){return t&&t.minDist<e.minDist?t:e}),null)}},{key:"hoverPath",value:function(t){var e=this.generatePath(t,t.options,"selection");return t.paper.path(e)}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"getReferencePoints",value:function(){var t=[],e=this.item,n=(0,m.Z)(e.pos,2),r=n[0],i=n[1],a=e.height;if(t.push(new D(r.x,r.y)),t.push(new D(i.x,i.y)),mt.isElliptical(e)){var o=function(t,e,n){if(0==+Ln.tfx(t)){var r=Math.min(e.x,n.x),i=Math.min(e.y,n.y),a=r+Math.abs(e.x-n.x)/2,o=i+Math.abs(e.y-n.y)/2;return new D(a,o)}var s=Math.hypot(n.x-e.x,n.y-e.y),l=Math.hypot(s/2,t),c=Ln.calcCoordinates(e,n,l).pos1,u=Ln.calcCoordinates(e,n,l).pos2;if(t>0){if(n.x<e.x)return new D(null==c?void 0:c.x,null==c?void 0:c.y);if(n.x>e.x)return new D(null==u?void 0:u.x,null==u?void 0:u.y);if(n.x===e.x){if(n.y>e.y)return new D(null==u?void 0:u.x,null==u?void 0:u.y);if(n.y<e.y)return new D(null==c?void 0:c.x,null==c?void 0:c.y);if(n.y===e.y)return new D(e.x,e.y)}}else{if(n.x>e.x)return new D(null==c?void 0:c.x,null==c?void 0:c.y);if(n.x<e.x)return new D(null==u?void 0:u.x,null==u?void 0:u.y);if(n.x===e.x){if(n.y>e.y)return new D(null==c?void 0:c.x,null==c?void 0:c.y);if(n.y<e.y)return new D(null==u?void 0:u.x,null==u?void 0:u.y);if(n.y===e.y)return new D(e.x,e.y)}}return new D(e.x,e.y)}(a,r,i);t.push(o)}return t}},{key:"makeSelectionPlate",value:function(t,e,n){var r=t.render,i=t.render.options,a=this.getReferencePoints(),o=i.scale,s=t.render.paper.set();return s.push(r.paper.path(this.generatePath(r,i,"selection")).attr(n.selectionStyle)),a.forEach((function(e){var n=Q.obj2scaled(e,t.render.options);s.push(t.render.paper.circle(n.x,n.y,o/8).attr({fill:"black"}))})),s}},{key:"generatePath",value:function(t,e,n){var r,i=this.item,a=mt.isElliptical(i)&&i.height*e.scale,o=i.pos.map((function(t){return Q.obj2scaled(t,e)||new D})),s=this.getArrowParams(o[0].x,o[0].y,o[1].x,o[1].y),l=s.length,c=s.angle;switch(n){case"selection":r=zn.rectangleArrowHighlightAndSelection(t.paper,{pos:o,height:a},l,c,e);break;case"arrow":r=zn.arrow(t.paper,pr(pr({},i),{},{pos:o,height:a}),l,c,e)}return r}},{key:"getArrowParams",value:function(t,e,n,r){return{length:Math.hypot(n-t,r-e),angle:P().angle(t,e,n,r)-180}}},{key:"show",value:function(t,e,n){var r=this.generatePath(t.render,n,"arrow"),i=n.offset;null!=i&&r.translateAbs(i.x,i.y),this.visel.add(r,nt.fromRelBox(Ln.relBox(r.getBBox())))}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Mn);function vr(t,e){var n;if((e.x<Math.min(t[0].x,t[1].x)||e.x>Math.max(t[0].x,t[1].x))&&(e.y<Math.min(t[0].y,t[1].y)||e.y>Math.max(t[0].y,t[1].y)))n=Math.min(D.dist(t[0],e),D.dist(t[1],e));else{var r=D.dist(t[0],t[1]),i=D.dist(t[0],e),a=D.dist(t[1],e),o=(r+i+a)/2;n=2/r*Math.sqrt(o*(o-r)*(o-i)*(o-a))}return n}var gr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"rxnPlus")).item=t,e}return(0,i.Z)(o,[{key:"hoverPath",value:function(t){var e=Q.obj2scaled(this.item.pp,t.options),n=t.options.scale;return t.paper.rect(e.x-n/4,e.y-n/4,n/2,n/2,n/8)}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.hoverPath(t.render).attr(n.selectionStyle)}},{key:"show",value:function(t,e,n){var r=t.render,i=Q.obj2scaled(this.item.pp,n),a=zn.plus(r.paper,i,n),o=n.offset;null!=o&&a.translateAbs(o.x,o.y),this.visel.add(a,nt.fromRelBox(Ln.relBox(a.getBBox())))}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Mn);var yr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"sgroupData")).sgroup=t,e}return(0,i.Z)(o,[{key:"hoverPath",value:function(t){var e=this.sgroup.dataArea,n=Q.obj2scaled(e.p0,t.options),r=Q.obj2scaled(e.p1,t.options).sub(n);return t.paper.rect(n.x,n.y,r.x,r.y)}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.hoverPath(t.render).attr(n.selectionStyle)}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Mn);var br=Ln.tfx,xr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"sgroup")).item=t,e}return(0,i.Z)(o,[{key:"draw",value:function(t,e){this.render=t.render;var n=this.render.paper.set(),r=new F(e.atoms),i=it.getCrossBonds(t.molecule,r);it.bracketPos(e,t.molecule,i);var a=e.bracketBox,o=e.bracketDir;e.areas=[a];var s=t.molecule.functionalGroups;if(ut.isContractedFunctionalGroup(e.id,s))e.atoms.forEach((function(n){ut.isAttachmentPointAtom(n,t.molecule)&&(e.firstSgroupAtom=t.molecule.atoms.get(n),e.functionalGroup=!0)}));else switch(e.type){case"MUL":wr(n,this.render,e,i,r,a,o,e.data.mul);break;case"SRU":var l=e.data.connectivity||"eu";"ht"===l&&(l="");var c=e.data.subscript||"n";wr(n,this.render,e,i,r,a,o,c,l);break;case"SUP":wr(n,this.render,e,i,r,a,o,e.data.name,null,{"font-style":"italic"});break;case"GEN":wr(n,this.render,e,i,r,a,o);break;case"DAT":n=function(t,e){return it.bracketPos(e,t.molecule),e.areas=e.bracketBox?[e.bracketBox]:[],null===e.pp&&e.calculatePP(t.molecule),e.data.attached?function(t,e){var n=t.render,r=n.options,i=n.paper,a=i.set();return it.getAtoms(t,e).forEach((function(o){var s=t.atoms.get(o),l=Q.obj2scaled(s.a.pp,r),c=s.visel.boundingBox;null!==c&&(l.x=Math.max(l.x,c.p1.x)),l.x+=r.lineWidth;var u=Er(i,l,e,r),h=Ln.relBox(u.getBBox());u.translateAbs(.5*h.width,-.3*h.height),a.push(u);var d=nt.fromRelBox(Ln.relBox(u.getBBox()));d=d.transform(Q.scaled2obj,n.options),e.areas.push(d)})),a}(t,e):function(t,e){var n=t.render,r=n.options,i=n.paper,a=i.set(),o=Er(i,e.pp.scaled(r.scale),e,r),s=Ln.relBox(o.getBBox());o.translateAbs(.5*s.width,-.5*s.height),a.push(o);var l=nt.fromRelBox(Ln.relBox(o.getBBox()));return e.dataArea=l.transform(Q.scaled2obj,n.options),t.sgroupData.has(e.id)||t.sgroupData.set(e.id,new yr(e)),a}(t,e)}(t,e)}return n}},{key:"makeSelectionPlate",value:function(t,e,n){var r=this.item,i=Sr(r,n),a=i.startX,o=i.startY,s=i.size,l=t.molecule.functionalGroups;if(ut.isContractedFunctionalGroup(r.id,l))return e.rect(a,o,s,s).attr(n.selectionStyle)}},{key:"drawHover",value:function(t){var e=t.options,n=t.paper,r=this.item,i=Sr(r,e),a=i.a0,o=i.a1,s=i.b0,l=i.b1,c=t.ctab.molecule.functionalGroups,u=n.set();if(ut.isContractedFunctionalGroup(r.id,c)){var h=Sr(r,e),d=h.startX,f=h.startY,p=h.size;r.hovering=n.rect(d,f,p,p).attr(e.hoverStyle)}else r.hovering=n.path("M{0},{1}L{2},{3}L{4},{5}L{6},{7}L{0},{1}",br(a.x),br(a.y),br(o.x),br(o.y),br(l.x),br(l.y),br(s.x),br(s.y)).attr(e.hoverStyle);u.push(r.hovering),it.getAtoms(t.ctab.molecule,r).forEach((function(e){u.push(t.ctab.atoms.get(e).makeHoverPlate(t))}),this),it.getBonds(t.ctab.molecule,r).forEach((function(e){u.push(t.ctab.bonds.get(e).makeHoverPlate(t))}),this),t.ctab.addReObjectPath(Pn.hovering,this.visel,u)}},{key:"show",value:function(t){var e=t.render,n=this.item;if("MRV_IMPLICIT_H"!==n.data.fieldName){var r=e.ctab,i=this.draw(r,n);t.addReObjectPath(Pn.data,this.visel,i,null,!0),this.setHover(this.hover,e)}}}],[{key:"isSelectable",value:function(){return!1}}]),o}(Mn);function wr(t,e,n,r,i,a,o,s,l,c){for(var u=function(t,e,n,r,i,a,o){function s(t,e,n,r){this.c=t,this.d=e,this.n=e.rotateSC(1,0),this.w=n,this.h=r}var l=[],c=i.rotateSC(1,0),u=Object.values(e),h=u.flat();return h.length<2?function(){i=i||new D(1,0),c=c||i.rotateSC(1,0);var t=Math.min(.25,.3*r.sz().x),e=D.lc2(i,r.p0.x,c,.5*(r.p0.y+r.p1.y)),n=D.lc2(i,r.p1.x,c,.5*(r.p0.y+r.p1.y)),a=r.sz().y;l.push(new s(e,i.negated(),t,a),new s(n,i,t,a))}():2===h.length&&2===u.length?function(){var e=t.bonds.get(h[0]),n=t.bonds.get(h[1]),r=e.getCenter(t),i=n.getCenter(t),c=-1,u=-1,d=-1,f=-1,p=D.centre(r,i),m=D.diff(i,r).normalized(),v=m.negated(),g=m.rotateSC(1,0),y=g.negated();t.sGroupForest.children.get(o).forEach((function(t){var e=a.ctab.sgroups.get(t).visel.boundingBox;e=e.translate((a.options.offset||new D).negated()).transform(Q.scaled2obj,a.options),c=Math.max(c,Ln.shiftRayBox(r,v,e)),u=Math.max(u,Ln.shiftRayBox(i,m,e)),d=Math.max(d,Ln.shiftRayBox(p,g,e)),f=Math.max(f,Ln.shiftRayBox(p,y,e))}),this),c=Math.max(c+.2,0),u=Math.max(u+.2,0);var b=1.5+(d=Math.max(Math.max(d,f)+.1,0));l.push(new s(r.addScaled(v,c),v,.25,b),new s(i.addScaled(m,u),m,.25,b))}():function(){for(var e=0;e<h.length;++e){var r=t.bonds.get(h[e]),i=r.getCenter(t),a=n.has(r.begin)?r.getDir(t):r.getDir(t).negated();l.push(new s(i,a,.2,1))}}(),l}(e.ctab.molecule,r,i,a,o,e,n.id),h=-1,d=0;d<u.length;++d){var f=u[d],p=zn.bracket(e.paper,Q.obj2scaled(f.d,e.options),Q.obj2scaled(f.n,e.options),Q.obj2scaled(f.c,e.options),f.w,f.h,e.options);t.push(p),(h<0||u[h].d.x<f.d.x||u[h].d.x===f.d.x&&u[h].d.y>f.d.y)&&(h=d)}var m=u[h];function v(n,r){var i=Q.obj2scaled(m.c.addScaled(m.n,r*m.h),e.options),a=e.paper.text(i.x,i.y,n).attr({font:e.options.font,"font-size":e.options.fontszsub});c&&a.attr(c);var o=nt.fromRelBox(Ln.relBox(a.getBBox())),s=Math.max(Ln.shiftRayBox(i,m.d.negated(),o),3)+2;a.translateAbs(s*m.d.x,s*m.d.y),t.push(a)}s&&v(s,.5),l&&v(l,-.5)}function Er(t,e,n,r){var i=t.text(e.x,e.y,n.data.fieldValue).attr({font:r.font,"font-size":r.fontsz}),a=i.getBBox(),o=t.rect(a.x-1,a.y-1,a.width+2,a.height+2,3,3);o=n.selected?o.attr(r.selectionStyle):o.attr({fill:"#fff",stroke:"#fff"});var s=t.set();return s.push(o,i.toFront()),s}function Sr(t,e){var n=t.bracketBox.transform(Q.obj2scaled,e),r=e.lineWidth,i=new D(4*r,6*r);n=n.extend(i,i);var a=t.bracketDir,o=a.rotateSC(1,0),s=D.lc2(a,n.p0.x,o,n.p0.y),l=D.lc2(a,n.p0.x,o,n.p1.y),c=D.lc2(a,n.p1.x,o,n.p0.y),u=D.lc2(a,n.p1.x,o,n.p1.y),h=e.contractedFunctionalGroupSize,d=(c.x+s.x)/2-h/2,f=(l.y+s.y)/2-h/2;if(t.firstSgroupAtom){var p=new D(h/2,h/2,0),m=D.diff(t.firstSgroupAtom.pp.scaled(40),p);d=m.x,f=m.y}return{a0:s,a1:l,b0:c,b1:u,startX:d,startY:f,size:h}}var Rr=Ln.tfx,Ar=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"simpleObject")).item=t,e}return(0,i.Z)(o,[{key:"calcDistance",value:function(t,e){var n,r=new D(t.x,t.y),i=this.getReferencePointDistance(t),a=this.item,o=a.mode,s=a.pos;switch(o){case pt.ellipse:var l=D.diff(s[1],s[0]),c=l.x/2,u=l.y/2,h=D.sum(s[0],new D(c,u)),d=D.diff(r,h);n=0!==c&&0!==u?Math.abs(1-d.x*d.x/(c*c)-d.y*d.y/(u*u)):Or(s,r);break;case pt.rectangle:var f=Math.min(s[0].x,s[1].x),p=Math.min(s[0].y,s[1].y),m=Math.max(s[0].x,s[1].x),v=Math.max(s[0].y,s[1].y),g=[];r.x>=f&&r.x<=m&&(r.y<p?g.push(p-r.y):r.y>v?g.push(r.y-v):g.push(r.y-p,v-r.y)),r.x<f&&r.y<p&&g.push(D.dist(new D(f,p),r)),r.x>m&&r.y>v&&g.push(D.dist(new D(m,v),r)),r.x<f&&r.y>v&&g.push(D.dist(new D(f,v),r)),r.x>m&&r.y<p&&g.push(D.dist(new D(m,p),r)),r.y>=p&&r.y<=v&&(r.x<f?g.push(f-r.x):r.x>m?g.push(r.x-m):g.push(r.x-f,m-r.x)),n=Math.min.apply(Math,g);break;case pt.line:n=Or(s,r);break;default:throw new Error("Unsupported shape type")}var y=i.minDist<=8/e?i.refPoint:null;return{minDist:n=Math.min(i.minDist,n),refPoint:y}}},{key:"getReferencePointDistance",value:function(t){var e=[];return this.getReferencePoints().forEach((function(n){e.push({minDist:Math.abs(D.dist(t,n)),refPoint:n})})),e.reduce((function(t,e){return t&&t.minDist<e.minDist?t:e}),null)}},{key:"getReferencePoints",value:function(){var t=arguments.length>0&&void 0!==arguments[0]&&arguments[0],e=[];switch(this.item.mode){case pt.ellipse:case pt.rectangle:var n=new D(Math.min(this.item.pos[0].x,this.item.pos[1].x),Math.min(this.item.pos[0].y,this.item.pos[1].y)),r=Math.abs(D.diff(this.item.pos[0],this.item.pos[1]).x),i=Math.abs(D.diff(this.item.pos[0],this.item.pos[1]).y);e.push(new D(n.x+.5*r,n.y),new D(n.x+r,n.y+.5*i),new D(n.x+.5*r,n.y+i),new D(n.x,n.y+.5*i)),t&&this.item.mode!==pt.rectangle||e.push(n,new D(n.x,n.y+i),new D(n.x+r,n.y+i),new D(n.x+r,n.y));break;case pt.line:this.item.pos.forEach((function(t){return e.push(new D(t.x,t.y,0))}));break;default:throw new Error("Unsupported shape type")}return e}},{key:"hoverPath",value:function(t){var e=[];this.item.pos.forEach((function(n,r){e[r]=Q.obj2scaled(n,t.options)}));var n=t.options.scale,r=[];switch(this.item.mode){case pt.ellipse:var i=D.diff(e[1],e[0]),a=i.x/2,o=i.y/2;r.push(t.paper.ellipse(Rr(e[0].x+a),Rr(e[0].y+o),Rr(Math.abs(a)+n/8),Rr(Math.abs(o)+n/8))),Math.abs(a)-n/8>0&&Math.abs(o)-n/8>0&&r.push(t.paper.ellipse(Rr(e[0].x+a),Rr(e[0].y+o),Rr(Math.abs(a)-n/8),Rr(Math.abs(o)-n/8)));break;case pt.rectangle:r.push(t.paper.rect(Rr(Math.min(e[0].x,e[1].x)-n/8),Rr(Math.min(e[0].y,e[1].y)-n/8),Rr(Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)+n/4),Rr(Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)+n/4))),Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)-n/4>0&&Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)-n/4>0&&r.push(t.paper.rect(Rr(Math.min(e[0].x,e[1].x)+n/8),Rr(Math.min(e[0].y,e[1].y)+n/8),Rr(Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)-n/4),Rr(Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)-n/4)));break;case pt.line:var s=[],l=Math.atan((e[1].y-e[0].y)/(e[1].x-e[0].x)),c={x:0,y:0},u={x:0,y:0},h=e[0].x>e[1].x?-1:1;c.x=e[0].x-h*(n/8*Math.cos(l)),c.y=e[0].y-h*(n/8*Math.sin(l)),u.x=e[1].x+h*(n/8*Math.cos(l)),u.y=e[1].y+h*(n/8*Math.sin(l)),s.push("M",c.x+h*n/8*Math.sin(l),c.y-h*n/8*Math.cos(l)),s.push("L",u.x+h*n/8*Math.sin(l),u.y-h*n/8*Math.cos(l)),s.push("L",u.x-h*n/8*Math.sin(l),u.y+h*n/8*Math.cos(l)),s.push("L",c.x-h*n/8*Math.sin(l),c.y+h*n/8*Math.cos(l)),s.push("L",c.x+h*n/8*Math.sin(l),c.y-h*n/8*Math.cos(l)),r.push(t.paper.path(s));break;default:throw new Error("Unsupported shape type")}return r.map((function(t){return{path:t,stylesApplied:!1}}))}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).map((function(e){return e.stylesApplied?e.path:e.path.attr(t.options.hoverStyle)}));return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){var r=this.item.pos.map((function(e){return Q.obj2scaled(e,t.render.options)||new D})),i=this.getReferencePoints(),a=t.render.options.scale,o=t.render.paper.set();return o.push(Pr(this.item.mode,e,r).attr(n.hoverStyleSimpleObject)),i.forEach((function(e){var n=Q.obj2scaled(e,t.render.options);o.push(t.render.paper.circle(n.x,n.y,a/8).attr({fill:"black"}))})),o}},{key:"show",value:function(t,e){var n=t.render,r=this.item.pos.map((function(t){return Q.obj2scaled(t,e)||new D})),i=Pr(this.item.mode,n.paper,r,e),a=e.offset;null!=a&&i.translateAbs(a.x,a.y),this.visel.add(i,nt.fromRelBox(Ln.relBox(i.getBBox())))}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Mn);function Or(t,e){var n;if((e.x<Math.min(t[0].x,t[1].x)||e.x>Math.max(t[0].x,t[1].x))&&(e.y<Math.min(t[0].y,t[1].y)||e.y>Math.max(t[0].y,t[1].y)))n=Math.min(D.dist(t[0],e),D.dist(t[1],e));else{var r=D.dist(t[0],t[1]),i=D.dist(t[0],e),a=D.dist(t[1],e),o=(r+i+a)/2;n=2/r*Math.sqrt(o*(o-r)*(o-i)*(o-a))}return n}function Pr(t,e,n,r){var i;switch(t){case pt.ellipse:i=zn.ellipse(e,n,r);break;case pt.rectangle:i=zn.rectangle(e,n,r);break;case pt.line:i=zn.line(e,n,r);break;default:throw new Error("Unsupported shape type")}return i}var kr=Ln.tfx,Tr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"loop")).loop=t,e.centre=new D,e.radius=new D,e}return(0,i.Z)(o,[{key:"show",value:function(t,e,n){var r=this,i=t.render.paper,a=t.molecule,o=this.loop;this.centre=new D,o.hbs.forEach((function(e){var i=a.halfBonds.get(e),s=t.bonds.get(i.bid),l=Q.obj2scaled(t.atoms.get(i.begin).a.pp,n);s.b.type!==Y.PATTERN.TYPE.AROMATIC&&(o.aromatic=!1),r.centre.add_(l)})),o.convex=!0;for(var s=0;s<this.loop.hbs.length;++s){var l=a.halfBonds.get(o.hbs[s]),c=a.halfBonds.get(o.hbs[(s+1)%o.hbs.length]);Math.atan2(D.cross(l.dir,c.dir),D.dot(l.dir,c.dir))>0&&(o.convex=!1)}if(this.centre=this.centre.scaled(1/o.hbs.length),this.radius=-1,o.hbs.forEach((function(e){var i=a.halfBonds.get(e),o=Q.obj2scaled(t.atoms.get(i.begin).a.pp,n),s=Q.obj2scaled(t.atoms.get(i.end).a.pp,n),l=D.diff(s,o).rotateSC(1,0).normalized(),c=D.dot(D.diff(o,r.centre),l);r.radius=r.radius<0?c:Math.min(r.radius,c)})),this.radius*=.7,o.aromatic){var u=null;if(o.convex&&n.aromaticCircle)u=i.circle(this.centre.x,this.centre.y,this.radius).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"]});else{for(var h="",d=0;d<o.hbs.length;++d){var f=a.halfBonds.get(o.hbs[d]),p=a.halfBonds.get(o.hbs[(d+1)%o.hbs.length]),m=Math.atan2(D.cross(f.dir,p.dir),D.dot(f.dir,p.dir)),v=(Math.PI-m)/2,g=p.dir.rotate(v),y=Q.obj2scaled(t.atoms.get(p.begin).a.pp,n),b=Math.sin(v);Math.abs(b)<.1&&(b=.1*b/Math.abs(b));var x=n.bondSpace/b,w=y.addScaled(g,-x);h+=0===d?"M":"L",h+=kr(w.x)+","+kr(w.y)}h+="Z",u=i.path(h).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"],"stroke-dasharray":"- "})}t.addReObjectPath(Pn.data,this.visel,u,null,!0)}}},{key:"isValid",value:function(t,e){var n=t.halfBonds;return this.loop.hbs.every((function(t){return n.has(t)&&n.get(t).loop===e}))}}],[{key:"isSelectable",value:function(){return!1}}]),o}(Mn);function Br(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}var Zr=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,u.Z)(e);if(n){var i=(0,u.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(t){var e;return(0,r.Z)(this,s),e=o.call(this,"text"),(0,a.Z)((0,v.Z)(e),"paths",[]),e.item=t,e}return(0,i.Z)(s,[{key:"getReferencePoints",value:function(){if(!this.paths.length)return[];var t=this.getRelBox(this.paths),e=t.p0,n=t.p1,r=this.item.position,i=Math.abs(D.diff(e,n).x)/40,a=Math.abs(D.diff(e,n).y)/40,o=[];return o.push(this.item.position,new D(r.x,r.y+a),new D(r.x+i,r.y+a),new D(r.x+i,r.y)),o}},{key:"hoverPath",value:function(t){var e=this.getRelBox(this.paths),n=e.p0,r=e.p1,i=n.sub(t.options.offset),a=r.sub(n),o=a.x,s=a.y;return t.paper.rect(i.x,i.y,o,s,5)}},{key:"getRelBox",value:function(t){var e=this,n=t[0][0].getBBox().x,r=t[0],i=Math.min.apply(Math,(0,d.Z)(r.map((function(t){return t.getBBox().y})))),a=t.reduce((function(t,n){return e.getRowWidth(n)>e.getRowWidth(t)?n:t}),t[0]),o=a[a.length-1],s=o.getBBox().x+o.getBBox().width,l=t[t.length-1],c=Math.max.apply(Math,(0,d.Z)(l.map((function(t){return t.getBBox().y+t.getBBox().height}))));return{p0:new D(n,i),p1:new D(s,c)}}},{key:"getRowWidth",value:function(t){return t.reduce((function(t,e){return t+e.getBBox().width}),0)}},{key:"drawHover",value:function(t){if(!this.paths.length)return null;var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Pn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.paths.length&&e?this.hoverPath(t.render).attr(n.selectionStyle):null}},{key:"show",value:function(t,e,n){var r=this,i=t.render,o=i.paper,s=Q.obj2scaled(this.item.position,n),l=0;this.paths=[];var c=this.item.content?JSON.parse(this.item.content):null;c&&(c.blocks.forEach((function(t){var e=r.getRanges(t,n),i=0,c=[];e.forEach((function(e){var r=(0,m.Z)(e,3),u=r[0],h=r[1],d=r[2];t.text=t.text.replace(/[^\S\r\n]/g," ");var f=o.text(s.x,s.y,t.text.substring(u,h+1)||" ").attr(function(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Br(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Br(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}({font:n.font,"font-size":n.fontsz,"text-anchor":"start",fill:"#000000"},d));f.translateAbs(i,l+(d.shiftY||0)),c.push(f),i+=f.getBBox().width})),r.paths.push(c);var u=r.getRelBox([c]),h=u.p0,d=u.p1;l+=Math.abs(D.diff(h,d).y)})),this.item.setPos(this.getReferencePoints()),i.ctab.addReObjectPath(Pn.data,this.visel,(0,B.flatten)(this.paths),null,!0))}},{key:"getRanges",value:function(t,e){for(var n=[],r=0,i=this.getStyles(t,r,e),a=1;a<t.text.length;a++){var o=this.getStyles(t,a,e);(0,B.isEqual)(i,o)||(n.push([r,a-1,i]),i=o,r=a)}return n.push([r,t.text.length-1,i]),n}},{key:"getStyles",value:function(t,e,n){var r=t.inlineStyleRanges.filter((function(t){return t.offset<=e&&e<t.offset+t.length})),i=r.reduce((function(t,e){var n;return e.style.includes(St.FontSize)?null===(n=e.style.match(/\d+/))||void 0===n?void 0:n[0]:t}),null);return r.reduce((function(t,e){var r=i||n.fontsz,a=.8*(i||n.fontszsub);switch(e.style){case St.Bold:t["font-weight"]="bold";break;case St.Italic:t["font-style"]="italic";break;case St.Subscript:t["font-size"]=a+"px",t.shiftY=r/3;break;case St.Superscript:t["font-size"]=a+"px",t.shiftY=-r/3;break;case"".concat(St.FontSize,"_").concat(i,"px"):t["font-size"]=i+"px"}return t}),{})}}],[{key:"isSelectable",value:function(){return!0}}]),s}(Mn);function Cr(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}var Mr=function(){function t(e,n){var i=this;(0,r.Z)(this,t),(0,a.Z)(this,"atoms",new Map),(0,a.Z)(this,"bonds",new Map),(0,a.Z)(this,"reloops",new Map),(0,a.Z)(this,"rxnPluses",new Map),(0,a.Z)(this,"rxnArrows",new Map),(0,a.Z)(this,"frags",new wt),(0,a.Z)(this,"rgroups",new wt),(0,a.Z)(this,"sgroups",new Map),(0,a.Z)(this,"sgroupData",new Map),(0,a.Z)(this,"enhancedFlags",new Map),(0,a.Z)(this,"simpleObjects",new Map),(0,a.Z)(this,"texts",new Map),(0,a.Z)(this,"initialized",!1),(0,a.Z)(this,"layers",[]),(0,a.Z)(this,"connectedComponents",new wt),(0,a.Z)(this,"ccFragmentType",new wt),(0,a.Z)(this,"structChanged",!1),(0,a.Z)(this,"atomsChanged",new Map),(0,a.Z)(this,"simpleObjectsChanged",new Map),(0,a.Z)(this,"rxnArrowsChanged",new Map),(0,a.Z)(this,"rxnPlusesChanged",new Map),(0,a.Z)(this,"enhancedFlagsChanged",new Map),(0,a.Z)(this,"bondsChanged",new Map),(0,a.Z)(this,"textsChanged",new Map),this.render=n,this.molecule=e||new Rt,this.initLayers(),this.clearMarks(),e.atoms.forEach((function(t,e){i.atoms.set(e,new Un(t))})),e.bonds.forEach((function(t,e){i.bonds.set(e,new $n(t))})),e.loops.forEach((function(t,e){i.reloops.set(e,new Tr(t))})),e.rxnPluses.forEach((function(t,e){i.rxnPluses.set(e,new gr(t))})),e.rxnArrows.forEach((function(t,e){i.rxnArrows.set(e,new mr(t))})),e.simpleObjects.forEach((function(t,e){i.simpleObjects.set(e,new Ar(t))})),e.texts.forEach((function(t,e){i.texts.set(e,new Zr(t))})),e.frags.forEach((function(t,e){i.frags.set(e,new cr(t)),t&&i.enhancedFlags.set(e,new lr)})),e.rgroups.forEach((function(t,e){i.rgroups.set(e,new hr(t))})),e.sgroups.forEach((function(t,e){i.sgroups.set(e,new xr(t)),"DAT"!==t.type||t.data.attached||i.sgroupData.set(e,new yr(t)),ut.isFunctionalGroup(t)&&i.molecule.functionalGroups.set(e,new ut(t))}))}return(0,i.Z)(t,[{key:"connectedComponentRemoveAtom",value:function(t,e){var n=e||this.atoms.get(t);if(n&&!(n.component<0)){var r=this.connectedComponents.get(n.component);r.delete(t),r.size<1&&this.connectedComponents.delete(n.component),n.component=-1}}},{key:"clearConnectedComponents",value:function(){this.connectedComponents.clear(),this.atoms.forEach((function(t){t.component=-1}))}},{key:"getConnectedComponent",value:function(t,e){for(var n=this,r=Array.isArray(t)?Array.from(t):[t],i=new F;r.length>0;){var a=r.pop();i.add(a);var o=this.atoms.get(a);o&&(o.component>=0&&e.add(o.component),o.a.neighbors.forEach((function(t){var e=n.molecule.halfBonds.get(t);if(e){var a=e.end;i.has(a)||r.push(a)}})))}return i}},{key:"addConnectedComponent",value:function(t){var e=this,n=this.connectedComponents.add(t),r=new F,i=this.getConnectedComponent(Array.from(t),r);r.delete(n);var a=-1;return i.forEach((function(t){var r=e.atoms.get(t);r&&(r.component=n,-1!==r.a.rxnFragmentType&&(a=r.a.rxnFragmentType))})),this.ccFragmentType.set(n,a),n}},{key:"removeConnectedComponent",value:function(t){var e=this;return this.connectedComponents.get(t).forEach((function(t){var n=e.atoms.get(t);n&&(n.component=-1)})),this.connectedComponents.delete(t)}},{key:"assignConnectedComponents",value:function(){var t=this;this.atoms.forEach((function(e,n){if(!(e.component>=0)){var r=new F,i=t.getConnectedComponent(n,r);r.forEach((function(e){t.removeConnectedComponent(e)})),t.addConnectedComponent(i)}}))}},{key:"initLayers",value:function(){for(var t in Pn)this.layers[Pn[t]]=this.render.paper.rect(0,0,10,10).attr({class:t+"Layer",fill:"#000",opacity:"0.0"}).toFront()}},{key:"addReObjectPath",value:function(t,e,n){var r=this,i=arguments.length>3&&void 0!==arguments[3]?arguments[3]:null,a=arguments.length>4&&void 0!==arguments[4]&&arguments[4];n&&this.layers[t].node.parentNode&&(Array.isArray(n)?n:[n]).forEach((function(n){var o=r.render.options.offset,s=a?nt.fromRelBox(Ln.relBox(n.getBBox())):null,l=i&&s?s.translate(i.negated()):null;null!==o&&(n.translateAbs(o.x,o.y),s=s?s.translate(o):null),e.add(n,s,l),n.insertBefore(r.layers[Pn[t]])}))}},{key:"clearMarks",value:function(){var e=this;Object.keys(t.maps).forEach((function(t){e[t+"Changed"]=new Map})),this.structChanged=!1}},{key:"markItemRemoved",value:function(){this.structChanged=!0}},{key:"markBond",value:function(t,e){this.markItem("bonds",t,e)}},{key:"markAtom",value:function(t,e){this.markItem("atoms",t,e)}},{key:"markItem",value:function(t,e,n){var r=this[t+"Changed"],i=r.has(e)?Math.max(n,r.get(e)):n;r.set(e,i),this[t].has(e)&&this.clearVisel(this[t].get(e).visel)}},{key:"clearVisel",value:function(t){t.paths.forEach((function(t){t.remove()})),t.clear()}},{key:"eachItem",value:function(e){var n=this;Object.keys(t.maps).forEach((function(t){n[t].forEach(e)}))}},{key:"getVBoxObj",value:function(e){var n=this;Lr(e=e||{})&&Object.keys(t.maps).forEach((function(t){e[t]=Array.from(n[t].keys())}));var r=null;return Object.keys(t.maps).forEach((function(t){e[t]&&e[t].forEach((function(e){var i=n[t].get(e).getVBoxObj(n.render);i&&(r=r?nt.union(r,i):i.clone())}))})),r=r||new nt(0,0,0,0)}},{key:"translate",value:function(t){this.eachItem((function(e){return e.visel.translate(t)}))}},{key:"scale",value:function(t){this.eachItem((function(e){return function(t,e){for(var n=0;n<t.paths.length;++n)Ir(t.paths[n],e)}(e.visel,t)}))}},{key:"clearVisels",value:function(){var t=this;this.eachItem((function(e){return t.clearVisel(e.visel)}))}},{key:"update",value:function(e){var n=this;e=e||!this.initialized,Object.keys(t.maps).forEach((function(t){var r=n[t+"Changed"];e?n[t].forEach((function(t,e){return r.set(e,1)})):r.forEach((function(e,i){n[t].has(i)||r.delete(i)}))})),this.atomsChanged.forEach((function(t,e){return n.connectedComponentRemoveAtom(e)})),this.frags.filter((function(t,e){return!e.calcBBox(n.render.ctab,t,n.render)})).forEach((function(t,e){n.clearVisel(t.visel),n.frags.delete(e),n.molecule.frags.delete(e)})),Object.keys(t.maps).forEach((function(t){var e=n[t+"Changed"];e.forEach((function(r,i){n.clearVisel(n[t].get(i).visel),n.structChanged=n.structChanged||e.get(i)>0}))})),this.sgroups.forEach((function(t){n.clearVisel(t.visel),t.hovering=null,t.selectionPlate=null})),this.frags.forEach((function(t){n.clearVisel(t.visel)})),this.rgroups.forEach((function(t){n.clearVisel(t.visel)})),e&&(this.clearConnectedComponents(),this.molecule.initHalfBonds(),this.molecule.initNeighbors());var r=Array.from(this.atomsChanged.keys());this.molecule.updateHalfBonds(r),this.molecule.sortNeighbors(r),this.assignConnectedComponents(),this.initialized=!0,this.verifyLoops();var i=e||this.structChanged;return i&&this.updateLoops(),this.showLabels(),this.showBonds(),i&&this.showLoops(),this.showReactionSymbols(),this.showSGroups(),this.showFragments(),this.showRGroups(),this.showEnhancedFlags(),this.showSimpleObjects(),this.showTexts(),this.clearMarks(),!0}},{key:"updateLoops",value:function(){var t=this;this.reloops.forEach((function(e){t.clearVisel(e.visel)}));var e=this.molecule.findLoops();e.bondsToMark.forEach((function(e){t.markBond(e,1)})),e.newLoops.forEach((function(e){t.reloops.set(e,new Tr(t.molecule.loops.get(e)))}))}},{key:"showLoops",value:function(){var t=this,e=this.render.options;this.reloops.forEach((function(n,r){n.show(t,r,e)}))}},{key:"showSimpleObjects",value:function(){var t=this,e=this.render.options;this.simpleObjectsChanged.forEach((function(n,r){var i=t.simpleObjects.get(r);i&&i.show(t,e)}))}},{key:"showTexts",value:function(){var t=this,e=this.render.options;this.textsChanged.forEach((function(n,r){var i=t.texts.get(r);i&&i.show(t,r,e)}))}},{key:"showReactionSymbols",value:function(){var t=this,e=this.render.options;this.rxnArrowsChanged.forEach((function(n,r){var i=t.rxnArrows.get(r);i&&i.show(t,r,e)})),this.rxnPlusesChanged.forEach((function(n,r){var i=t.rxnPluses.get(r);i&&i.show(t,r,e)}))}},{key:"showSGroups",value:function(){var t=this;this.molecule.sGroupForest.getSGroupsBFS().reverse().forEach((function(e){var n=t.sgroups.get(e);n&&n.show(t)}))}},{key:"showFragments",value:function(){var t=this;this.frags.forEach((function(e,n){var r=e.draw(t.render,n);r&&t.addReObjectPath(Pn.data,e.visel,r,null,!0)}))}},{key:"showRGroups",value:function(){var t=this,e=this.render.options;this.rgroups.forEach((function(n,r){n.show(t,r,e)}))}},{key:"loopRemove",value:function(t){var e=this,n=this.reloops.get(t);if(n){this.clearVisel(n.visel);var r=[];n.loop.hbs.forEach((function(t){var n=e.molecule.halfBonds.get(t);n&&(n.loop=-1,e.markBond(n.bid,1),e.markAtom(n.begin,1),r.push(n.bid))})),this.reloops.delete(t),this.molecule.loops.delete(t)}}},{key:"verifyLoops",value:function(){var t=this;this.reloops.forEach((function(e,n){e.isValid(t.molecule,n)||t.loopRemove(n)}))}},{key:"showLabels",value:function(){var t=this,e=this.render.options;this.atomsChanged.forEach((function(n,r){var i=t.atoms.get(r);i&&i.show(t,r,e)}))}},{key:"showEnhancedFlags",value:function(){var t=this,e=this.render.options;this.enhancedFlagsChanged.forEach((function(n,r){var i=t.enhancedFlags.get(r);i&&i.show(t,r,e)}))}},{key:"showBonds",value:function(){var t=this,e=this.render.options;this.bondsChanged.forEach((function(n,r){var i=t.bonds.get(r);i&&i.show(t,r,e)}))}},{key:"setSelection",value:function(e){var n=this,r=[];Object.keys(t.maps).forEach((function(i){var a=n[i].values(),o=(0,m.Z)(a,1)[0];(t.maps[i].isSelectable()||o instanceof xr)&&n[i].forEach((function(t,a){if(t instanceof Un){var o,s,l=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return Cr(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?Cr(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}(t.a.sgs.values());try{for(l.s();!(s=l.n()).done;)o=s.value}catch(t){l.e(t)}finally{l.f()}r.push({selected:t.selected,sgroup:o})}if(t instanceof xr&&ut.isContractedFunctionalGroup(t.item.id,n.molecule.functionalGroups)){var c=r.filter((function(e){return e.sgroup===t.item.id}));t.selected=c.length>0&&c[0].selected}var u=null!=e&&e[i]?e[i].indexOf(a)>-1:t.selected;null===e&&(u=!1),n.showItemSelection(t,u)}))}))}},{key:"showItemSelection",value:function(t,e){var n=function(t){var e,n,r,i;return t&&null!==t.selectionPlate&&(!(null!==(e=t.selectionPlate)&&void 0!==e&&e.items)&&!(null!==(n=t.selectionPlate)&&void 0!==n&&n.removed)||Array.isArray(null===(r=t.selectionPlate)||void 0===r?void 0:r.items)&&!(null!==(i=t.selectionPlate[0])&&void 0!==i&&i.removed))}(t);if(t.selected=e,t instanceof yr&&(t.sgroup.selected=e),e){if(!n){var r=this.render,i=r.options,a=r.paper;t.selectionPlate=t.makeSelectionPlate(this,a,i),this.addReObjectPath(Pn.selectionPlate,t.visel,t.selectionPlate)}t.selectionPlate&&t.selectionPlate.show()}else n&&t.selectionPlate&&t.selectionPlate.hide()}}]),t}();function Lr(t){return!t||!Object.keys(Mr.maps).some((function(e){return t[e]&&t[e].length>0}))}function Ir(t,e){if("set"===t.type)for(var n=0;n<t.length;++n)Ir(t[n],e);else void 0!==t.attrs&&("font-size"in t.attrs?t.attr("font-size",t.attrs["font-size"]*e):"stroke-width"in t.attrs&&t.attr("stroke-width",t.attrs["stroke-width"]*e)),t.scale(e,e,0,0)}(0,a.Z)(Mr,"maps",{atoms:Un,bonds:$n,rxnPluses:gr,rxnArrows:mr,frags:cr,rgroups:hr,sgroupData:yr,enhancedFlags:lr,sgroups:xr,reloops:Tr,simpleObjects:Ar,texts:Zr});var Nr=Math.PI/12;function Dr(t,e){var n=D.diff(e,t);return Math.atan2(n.y,n.x)}function _r(t,e){return e&&(t=Dr(t,e)),Math.round(t/Nr)*Nr}function jr(t){var e=Math.round(t/Math.PI*180);return e>180?e-=360:e<=-180&&(e+=360),e}var Gr={calcAngle:Dr,fracAngle:_r,calcNewAtomPos:function(t,e,n){var r=new D(1,0).rotate(n?Dr(t,e):_r(t,e));return r.add_(t),r},degrees:jr,setFracAngle:function(t){Nr=Math.PI/180*t},mergeBondsParams:function(t,e,n,r){var i=t.atoms.get(e.begin),a=n.atoms.get(r.begin),o=t.atoms.get(e.end),s=n.atoms.get(r.end),l=Dr(i.pp,o.pp)-Dr(a.pp,s.pp),c=Math.abs(jr(l)%180),u=D.dist(i.pp,o.pp)/D.dist(a.pp,s.pp);return{merged:!(0,b.inRange)(c,10,170)&&(0,b.inRange)(u,.8,1.2),angle:l,scale:u,cross:Math.abs(jr(l))>90}}};function Fr(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function zr(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Fr(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Fr(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}function Hr(t,e){var n=e.width||t.clientWidth-10,r=e.height||t.clientHeight-10;n=n>0?n:0,r=r>0?r:0,this.userOpts=e,this.clientArea=t,this.paper=new(P())(t,n,r),this.sz=D.ZERO,this.ctab=new Mr(new Rt,this),this.options=function(t){var e=t.scale||100;t.rotationStep&&Gr.setFracAngle(t.rotationStep);var n=Math.ceil(e/6*1.9),r=Math.ceil(.7*n),i={"dearomatize-on-load":!1,showAtomIds:!1,showBondIds:!1,showHalfBondIds:!1,showLoopIds:!1,showValenceWarnings:!0,autoScale:!1,autoScaleMargin:0,maxBondLength:0,atomColoring:!0,hideImplicitHydrogen:!1,hideTerminalLabels:!1,carbonExplicitly:!1,showCharge:!0,showHydrogenLabels:"on",showValence:!0,aromaticCircle:!0,scale:e,zoom:1,offset:new D,lineWidth:e/20,bondSpace:t.doubleBondWidth||e/7,stereoBond:t.stereoBondWidth||e/7,subFontSize:r,font:"30px Arial",fontsz:n,fontszsub:r,fontRLabel:1.2*n,fontRLogic:.7*n,lineattr:{stroke:"#000","stroke-width":t.bondThickness||e/20,"stroke-linecap":"round","stroke-linejoin":"round"},selectionStyle:{fill:"#7f7",stroke:"none"},hoverStyle:{stroke:"#0c0","stroke-width":.6*e/20},sgroupBracketStyle:{stroke:"darkgray","stroke-width":.5*e/20},lassoStyle:{stroke:"gray","stroke-width":"1px"},hoverStyleSimpleObject:{stroke:"#0c0","stroke-width":e/4,"stroke-linecap":"round","stroke-opacity":.6},atomSelectionPlateRadius:1.2*n,contractedFunctionalGroupSize:50};return Object.assign({},i,t)}(this.userOpts)}Hr.prototype.updateOptions=function(t){try{var e=JSON.parse(t);if(e&&"object"===(0,y.Z)(e))return this.options=zr(zr({},this.options),e),this.options}catch(t){}return!1},Hr.prototype.selectionPolygon=function(t){return zn.selectionPolygon(this.paper,t,this.options)},Hr.prototype.selectionLine=function(t,e){return zn.selectionLine(this.paper,t,e,this.options)},Hr.prototype.selectionRectangle=function(t,e){return zn.selectionRectangle(this.paper,t,e,this.options)},Hr.prototype.view2obj=function(t,e){var n=this.scrollPos();return this.useOldZoom||(t=t.scaled(1/this.options.zoom),n=n.scaled(1/this.options.zoom)),t=e?t:t.add(n).sub(this.options.offset),Q.scaled2obj(t,this.options)},Hr.prototype.obj2view=function(t,e){var n=Q.obj2scaled(t,this.options);return n=e?n:n.add(this.options.offset).sub(this.scrollPos().scaled(1/this.options.zoom)),this.useOldZoom||(n=n.scaled(this.options.zoom)),n},Hr.prototype.scrollPos=function(){return new D(this.clientArea.scrollLeft,this.clientArea.scrollTop)},Hr.prototype.page2obj=function(t){var e=this.clientArea.getBoundingClientRect(),n=e.top,r=e.left,i=new D(t.clientX-r,t.clientY-n);return this.view2obj(i)},Hr.prototype.setPaperSize=function(t){this.sz=t,this.paper.setSize(t.x*this.options.zoom,t.y*this.options.zoom),this.setViewBox(this.options.zoom)},Hr.prototype.setOffset=function(t){var e=new D(t.x-this.options.offset.x,t.y-this.options.offset.y);this.clientArea.scrollLeft+=e.x,this.clientArea.scrollTop+=e.y,this.options.offset=t},Hr.prototype.setZoom=function(t){this.options.zoom=t,this.paper.setSize(this.sz.x*t,this.sz.y*t),this.setViewBox(t)},Hr.prototype.setScrollOffset=function(t,e){var n,r,i,a,o,s,l,c=this.clientArea,u=c.clientWidth,h=c.clientHeight,d=(n=this.sz.scaled(this.options.zoom),r=t,i=e,a=u+t,o=h+e,s=r<0?-r:0,l=i<0?-i:0,n.x<a&&(s+=a-n.x),n.y<o&&(l+=o-n.y),new D(s,l)).scaled(1/this.options.zoom);if(d.x>0||d.y>0){this.setPaperSize(this.sz.add(d));var f=new D(t<0?-t:0,e<0?-e:0).scaled(1/this.options.zoom);(f.x>0||f.y>0)&&(this.ctab.translate(f),this.setOffset(this.options.offset.add(f)))}c.scrollLeft=t*this.options.scale,c.scrollTop=e*this.options.scale,this.update(!1)},Hr.prototype.setScale=function(t){this.options.offset&&(this.options.offset=this.options.offset.scaled(1/t).scaled(t)),this.userOpts.scale*=t,this.options=null,this.update(!0)},Hr.prototype.setViewBox=function(t){this.useOldZoom?this.setScale(t):this.paper.canvas.setAttribute("viewBox","0 0 "+this.sz.x+" "+this.sz.y)},Hr.prototype.setMolecule=function(t){this.paper.clear(),this.ctab=new Mr(t,this),this.options.offset=new D,this.update(!1)},Hr.prototype.update=function(){var t=arguments.length>0&&void 0!==arguments[0]&&arguments[0],e=arguments.length>1&&void 0!==arguments[1]?arguments[1]:null;e=e||new D(this.clientArea.clientWidth||100,this.clientArea.clientHeight||100);var n=this.ctab.update(t);if(this.ctab.setSelection(),n){var r=this.options.scale,i=this.ctab.getVBoxObj().transform(Q.obj2scaled,this.options).translate(this.options.offset||new D);if(this.options.autoScale){var a=i.sz(),o=this.options.autoScaleMargin,s=new D(o,o),l=e;if(o&&(l.x<2*o+1||l.y<2*o+1))throw new Error("View box too small for the given margin");var c=this.options.rescaleAmount||Math.max(a.x/(l.x-2*o),a.y/(l.y-2*o));this.options.maxBondLength/c>1&&(c=1);var u=a.add(s.scaled(2*c));this.paper.setViewBox(i.pos().x-o*c-(l.x*c-u.x)/2,i.pos().y-o*c-(l.y*c-u.y)/2,l.x*c,l.y*c)}else{var h=D.UNIT.scaled(r),d=i.sz().length()>0?i.extend(h,h):i,f=new nt(this.scrollPos(),e.scaled(1/this.options.zoom).sub(D.UNIT.scaled(20))),p=nt.union(f,d);this.oldCb||(this.oldCb=new nt);var m=p.sz().floor(),v=this.oldCb.p0.sub(p.p0).ceil();this.oldBb=i,this.sz&&m.x===this.sz.x&&m.y===this.sz.y||this.setPaperSize(m),this.options.offset=this.options.offset||new D,0===v.x&&0===v.y||(this.setOffset(this.options.offset.add(v)),this.ctab.translate(v))}}};var Ur=function(){function t(e){var n=arguments.length>1&&void 0!==arguments[1]?arguments[1]:0;(0,r.Z)(this,t),this.type=e,this.priority=n}return(0,i.Z)(t,[{key:"execute",value:function(t){throw new Error("Operation.execute() is not implemented")}},{key:"perform",value:function(t){return this.execute(t),this._inverted||(this._inverted=this.invert(),this._inverted._inverted=this),this._inverted}},{key:"invert",value:function(){throw new Error("Operation.invert() is not implemented")}},{key:"isDummy",value:function(t){return!1}}],[{key:"invalidateAtom",value:function(e,n,r){var i=e.atoms.get(n);if(i){e.markAtom(n,r?1:0);var a=e.molecule.halfBonds;i.a.neighbors.forEach((function(n){if(a.has(n)){var i=a.get(n);i&&(e.markBond(i.bid,1),e.markAtom(i.end,0),r&&t.invalidateLoop(e,i.bid))}}));var o=i.a.fragment,s=e.render.options.stereoLabelStyle;e.atoms.forEach((function(t,n){s!==Tn.IUPAC&&s!==Tn.Classic||t.a.fragment===o&&e.markAtom(n,0)}))}}},{key:"invalidateLoop",value:function(t,e){var 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