openchemlib 8.0.0 → 8.0.1

package/README.md

@@ -1,12 +1,24 @@
 # OpenChemLib JS
 
-[![NPM version][npm-image]][npm-url]
-[![build status][ci-image]][ci-url]
-[![npm download][download-image]][download-url]
-[![DOI](https://www.zenodo.org/badge/23346814.svg)](https://www.zenodo.org/badge/latestdoi/23346814)
-
 JavaScript port of the [OpenChemLib](https://github.com/actelion/openchemlib) Java library.
 
+<h3 align="center">
+
+  <a href="https://www.zakodium.com">
+    <img src="https://www.zakodium.com/brand/zakodium-logo-white.svg" width="50" alt="Zakodium logo" />
+  </a>
+
+  <p>
+    Maintained by <a href="https://www.zakodium.com">Zakodium</a>
+  </p>
+  
+  [![NPM version][npm-image]][npm-url]
+  [![build status][ci-image]][ci-url]
+  [![npm download][download-image]][download-url]
+  [![DOI](https://www.zenodo.org/badge/23346814.svg)](https://www.zenodo.org/badge/latestdoi/23346814)
+
+</h3>
+
 ## Installation
 
 ```console

package/dist/openchemlib-core.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v8.0.0
- * @date 2022-08-15T07:02:55.122Z
+ * @version v8.0.1
+ * @date 2022-08-15T14:40:00.265Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
@@ -169,7 +169,7 @@ Cib.Jhb=function Jhb(a,b,c,d,e){var f,g,h;Cib.vgb(a,b,c,d,e);h=a.k;for(g=0;g<h.e
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '8.0.0';
+    toReturn.version = '8.0.1';
 
     return toReturn;
   }

package/dist/openchemlib-full.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v8.0.0
- * @date 2022-08-15T07:02:55.086Z
+ * @version v8.0.1
+ * @date 2022-08-15T14:40:00.299Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
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wODU3MiwxNy44ODI4NzggTDku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\nMiAxMS4yMDg5ODQ0LDM4LjMyMDMxMjUgQzExLjU2NTc1NywzNy45MDM2NDM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0px;-background: url(data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAC0AAAAgBAMAAAB0qux3AAAAAXNSR0IArs4c6QAAAB5QTFRFu7u7xsbG1dXV4ODg0OT25+fn7+/v8fHx9PT0////5hugPAAAAAlwSFlzAAALEgAACxIB0t1+/AAAAAd0SU1FB9sCGQ4tO3hDk/gAAAAlSURBVCjPY3ABAkdlzpkThMzCy8tLk8qBoEipgWFUfFR8BIgDALvT/0EuDVlsAAAAAElFTkSuQmCC) repeat-y -4px 0px;')};rVb.nQ=function nQ(a){oVb.WP.call(this);rVb.eQ(this);oVb.pyb(this.w,a);this.Q=true;this.R=false;this.Yc((oVb.zAb(),oVb.DAb(null)))};$ub(226,184,D1b);_.Zc=function oQ(){};_.v=0;QUb.Pmb=xDb(226);rVb.pQ=function pQ(a){a.e=0;a.f=0;a.k=-1;a.i=0};rVb.qQ=function qQ(a){var b,c;b=yVb.jab(oVb.xR(a.c));c=b==1?32:b==2?48:b==3?16:0;return c};rVb.rQ=function rQ(b){var c,d,e,f,g,h;e=true;g=oVb.PAb(b.a);rVb.sQ(b,WUb.Ym(g));if(b.e!=0||RUb.eFb(g,'?')){rVb.vQ(b,rVb.qQ(b));if(!qVb.t2(oVb.PAb(b.d))){try{rVb.wQ(b,RUb.RDb(oVb.PAb(b.d),tYb,cWb));(b.k<0||b.k>15)&&(e=false)}catch(a){a=gub(a);if(Mib(a,47)){e=false}else throw hub(a)}}if(!qVb.t2(oVb.PAb(b.b))){try{rVb.tQ(b,RUb.RDb(oVb.PAb(b.b),tYb,cWb));(b.f<(WUb.Ij(),WUb.Gj)[b.e]-18||b.f>WUb.Gj[b.e]+12)&&(e=false)}catch(a){a=gub(a);if(Mib(a,47)){e=false}else throw hub(a)}}if(e){c=b.e;d=b.f;h=b.k;f=b.i;WUb.Wj(b.g,b.j,c,d,h,f)}}};rVb.sQ=function sQ(a,b){a.e=b};rVb.tQ=function tQ(a,b){a.f=b};rVb.uQ=function uQ(a,b){a.u=b};rVb.vQ=function vQ(a,b){a.i=b};rVb.wQ=function wQ(a,b){a.k=b};rVb.xQ=function xQ(a,b){rVb.nQ.call(this,Q1b);rVb.pQ(this);this.g=a;this.j=b};$ub(556,226,D1b,rVb.xQ);_.Yc=function yQ(a){var b,c,d,e;d=new oVb.kzb(5,4);yVb.y8(d.f,R1b,0);oVb.Qyb(d,0,0,new oVb.syb('Atom Label'));this.a=new oVb.WAb;oVb.Qyb(d,0,2,this.a);oVb.Qyb(d,1,0,new oVb.syb('Atom Mass'));this.b=new oVb.WAb;oVb.Qyb(d,1,2,this.b);oVb.Qyb(d,2,0,new oVb.syb('Atom Valence'));this.d=new oVb.WAb;oVb.Qyb(d,2,2,this.d);oVb.Qyb(d,3,0,new oVb.syb('Radical State'));this.c=new rVb.BR;oVb.wR(this.c,'None');oVb.wR(this.c,'One electron (duplet)');oVb.wR(this.c,'Two electrons 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b,c,d,e,f,g,h,i,j;i=oVb.PAb(a.s);if(UUb.lRb(i).length==0)return null;h=null;do{c=RUb.iFb(i,wFb(44));if(c==-1)g=i;else{g=(UUb.fRb(0,c,UUb.lRb(i).length),UUb.lRb(i).substr(0,c));c==UUb.lRb(i).length-1?(i=''):(i=(UUb.gRb(c+1,UUb.lRb(i).length+1),UUb.lRb(i).substr(c+1)))}b=WUb.Ym(g);if(b!=0){if(b==1);else if(h==null){h=Fhb(QUb.$ib,tWb,6,1,15,1);h[0]=b}else{d=false;for(f=0;f<h.length;f++){if(b==h[f]){d=true;break}}if(!d){j=Fhb(QUb.$ib,tWb,6,h.length+1,15,1);for(e=0;e<h.length;e++)j[e]=h[e];j[h.length]=b;h=j}}}}while(c!=-1);h!=null&&UUb.HQb(h,UUb.lRb(bvb(XUb.zMb.prototype.Wd,XUb.zMb,[])));return h};rVb.FQ=function FQ(a){var b,c,d,e,f,g;f=WUb.Bk(a.r,a.b);if(Fub(jub(f,1),0)){oVb.Vxb(a.c,(RUb.MCb(),UUb.lRb(true)));oVb.pyb(a.q,T1b)}else oVb.pyb(a.q,U1b);oVb.QAb(a.s,WUb.wk(a.r,a.b)==null?'':WUb.xk(a.r,a.b));Fub(jub(f,2),0)?oVb.zR(a.i,1):Fub(jub(f,4),0)&&oVb.zR(a.i,2);g=jub(f,120);oub(g,112)==0?oVb.zR(a.p,1):oub(g,8)==0?oVb.zR(a.p,2):oub(g,104)==0?oVb.zR(a.p,3):oub(g,88)==0?oVb.zR(a.p,4):oub(g,56)==0&&oVb.zR(a.p,5);d=jub(f,YWb);oub(d,ZWb)==0?oVb.zR(a.n,1):oub(d,$Wb)==0?oVb.zR(a.n,2):oub(d,_Wb)==0?oVb.zR(a.n,3):oub(d,aXb)==0?oVb.zR(a.n,4):oub(d,bXb)==0?oVb.zR(a.n,5):oub(d,cXb)==0?oVb.zR(a.n,6):oub(d,dXb)==0?oVb.zR(a.n,7):oub(d,eXb)==0&&oVb.zR(a.n,8);b=jub(f,TWb);oub(b,UWb)==0?oVb.zR(a.j,1):oub(b,WWb)==0?oVb.zR(a.j,2):oub(b,VWb)==0&&oVb.zR(a.j,3);c=jub(f,QWb);oub(c,RWb)==0?oVb.zR(a.k,1):oub(c,1664)==0?oVb.zR(a.k,2):oub(c,1408)==0?oVb.zR(a.k,3):oub(c,128)==0?oVb.zR(a.k,4):oub(c,384)==0?oVb.zR(a.k,5):oub(c,896)==0?oVb.zR(a.k,6):oub(c,1536)==0?oVb.zR(a.k,7):oub(c,SWb)==0&&oVb.zR(a.k,8);e=jub(f,XWb);oub(e,98304)==0?oVb.zR(a.o,1):oub(e,81920)==0?oVb.zR(a.o,2):oub(e,49152)==0?oVb.zR(a.o,3):oub(e,MWb)==0&&oVb.zR(a.o,4);Fub(jub(f,sXb),0)&&oVb.Vxb(a.d,(RUb.MCb(),UUb.lRb(true)));Fub(jub(f,NWb),0)&&oVb.Vxb(a.g,(RUb.MCb(),UUb.lRb(true)));Fub(jub(f,rXb),0)&&oVb.Vxb(a.f,(RUb.MCb(),UUb.lRb(true)));Fub(jub(f,GWb),0)&&oVb.Vxb(a.e,(RUb.MCb(),UUb.lRb(true)))};rVb.GQ=function GQ(a){var b,c;c=rVb.EQ(a);if(WUb.zl(a.r,a.b)){for(b=0;b<a.r.q;b++)WUb.zl(a.r,b)&&rVb.HQ(a,b,c)}else{rVb.HQ(a,a.b,c)}};rVb.HQ=function HQ(a,b,c){var d,e,f;e=0;if(RUb.NCb(oVb.Sxb(a.c))){e=Hub(e,1);WUb.$l(a.r,b,c,true)}else WUb.$l(a.r,b,c,false);WUb.so(a.r,b)||(yVb.jab(oVb.wM(a.i))==1?(e=Hub(e,2)):yVb.jab(oVb.wM(a.i))==2&&(e=Hub(e,4)));f=0;for(d=0;d<WUb.En(a.r,b);d++)WUb.Eo(a.r,WUb.Fn(a.r,b,d))&&++f;switch(yVb.jab(oVb.wM(a.p))){case 1:f==0&&(e=Hub(e,112));break;case 2:e=Hub(e,8);break;case 3:f<3&&(e=Hub(e,104));break;case 4:f<4&&(e=Hub(e,88));break;case 5:e=Hub(e,56);}switch(yVb.jab(oVb.wM(a.j))){case 1:e=Hub(e,UWb);break;case 2:e=Hub(e,WWb);break;case 3:e=Hub(e,VWb);}switch(yVb.jab(oVb.wM(a.n))){case 1:WUb.En(a.r,b)==1?(e=Hub(e,sXb)):WUb.En(a.r,b)<1&&(e=Hub(e,ZWb));break;case 2:WUb.En(a.r,b)==2?(e=Hub(e,sXb)):WUb.En(a.r,b)<2&&(e=Hub(e,$Wb));break;case 3:WUb.En(a.r,b)==3?(e=Hub(e,sXb)):WUb.En(a.r,b)<3&&(e=Hub(e,_Wb));break;case 4:WUb.En(a.r,b)==2?(e=Hub(e,sXb)):WUb.En(a.r,b)<2&&(e=Hub(e,aXb));break;case 5:WUb.En(a.r,b)==3?(e=Hub(e,sXb)):WUb.En(a.r,b)<3&&(e=Hub(e,bXb));break;case 6:WUb.En(a.r,b)==1?(e=Hub(e,NWb)):WUb.En(a.r,b)<1&&(e=Hub(e,cXb));break;case 7:WUb.En(a.r,b)==2?(e=Hub(e,NWb)):WUb.En(a.r,b)<2&&(e=Hub(e,dXb));break;case 8:WUb.En(a.r,b)==3?(e=Hub(e,NWb)):WUb.En(a.r,b)<3&&(e=Hub(e,eXb));}switch(yVb.jab(oVb.wM(a.k))){case 1:e=Hub(e,RWb);break;case 2:e=Hub(e,1664);break;case 3:e=Hub(e,1408);break;case 4:e=Hub(e,128);break;case 5:e=Hub(e,384);break;case 6:e=Hub(e,896);break;case 7:e=Hub(e,1536);break;case 8:e=Hub(e,SWb);}switch(yVb.jab(oVb.wM(a.o))){case 1:e=Hub(e,98304);break;case 2:e=Hub(e,81920);break;case 3:e=Hub(e,49152);break;case 4:e=Hub(e,MWb);}RUb.NCb(oVb.Sxb(a.d))&&(WUb.On(a.r,b)>0||WUb.pk(a.r,b)==0&&(WUb.Gk(a.r,b)==5||WUb.Bo(a.r,b)||WUb.wo(a.r,b)))&&(e=Hub(e,sXb));RUb.NCb(oVb.Sxb(a.g))&&(WUb.On(a.r,b)>0||WUb.pk(a.r,b)==0&&(WUb.Gk(a.r,b)==5||WUb.Bo(a.r,b)||WUb.wo(a.r,b)))&&(e=Hub(e,NWb));RUb.NCb(oVb.Sxb(a.f))&&(e=Hub(e,rXb));RUb.NCb(oVb.Sxb(a.e))&&(e=Hub(e,GWb));WUb.dm(a.r,b,-1,false);WUb.dm(a.r,b,e,true)};rVb.IQ=function IQ(a,b){a.u=b};rVb.JQ=function JQ(a){oVb.SM(a.t,new rVb.NQ(a),(AVb.edb(),AVb.edb(),AVb.ddb));oVb.SM(a.a,new rVb.PQ(a),(null,AVb.ddb));oVb.Rxb(a.c,new rVb.RQ(a));oVb.Rxb(a.d,new rVb.TQ(a));oVb.Rxb(a.g,new rVb.VQ(a))};rVb.KQ=function KQ(a,b){rVb.nQ.call(this,(a.u[b]&512)!=0?'Multiple Atom Properties':Q1b);this.r=a;this.b=b};$ub(303,226,D1b,rVb.KQ);_.Yc=function LQ(a){var b,c,d;c=new oVb.kzb(15,2);yVb.y8(c.f,R1b,0);d=new oVb.Qzb;this.c=new oVb.Yxb('any atomic number');oVb.Qyb(c,0,0,this.c);this.q=new oVb.syb(U1b);oVb.HM(this.q,'100px');this.s=new oVb.WAb;oVb.HM(this.s,'80px');yVb.mab(yVb.j8((mVb.uvb(),d.cb)),v1b,V1b);oVb.Nzb(d,this.q);oVb.Nzb(d,this.s);oVb.Qyb(c,2,0,d);this.i=new rVb.BR;oVb.HM(this.i,V1b);oVb.wR(this.i,'any aromatic state');oVb.wR(this.i,'is aromatic');oVb.wR(this.i,'is not aromatic');oVb.Qyb(c,3,0,this.i);this.p=new rVb.BR;oVb.HM(this.p,V1b);oVb.wR(this.p,W1b);oVb.wR(this.p,'is chain atom');oVb.wR(this.p,'is any ring atom');oVb.wR(this.p,'has 2 ring bonds');oVb.wR(this.p,'has 3 ring bonds');oVb.wR(this.p,'has >3 ring bonds');oVb.Qyb(c,4,0,this.p);this.j=new rVb.BR;oVb.HM(this.j,V1b);oVb.wR(this.j,'any atom charge');oVb.wR(this.j,'has no charge');oVb.wR(this.j,'has negative charge');oVb.wR(this.j,'has positive charge');oVb.Qyb(c,6,0,this.j);this.n=new rVb.BR;oVb.HM(this.n,V1b);oVb.wR(this.n,'any non-H neighbour count');oVb.wR(this.n,'has exactly 1 neighbour');oVb.wR(this.n,'has exactly 2 neighbours');oVb.wR(this.n,'has exactly 3 neighbours');oVb.wR(this.n,'has less than 3 neighbours');oVb.wR(this.n,'has less than 4 neighbours');oVb.wR(this.n,'has more than 1 neighbour');oVb.wR(this.n,'has more than 2 neighbours');oVb.wR(this.n,'has more than 3 neighbours');oVb.Qyb(c,7,0,this.n);this.k=new rVb.BR;oVb.HM(this.k,V1b);oVb.wR(this.k,'any hydrogen count');oVb.wR(this.k,'no hydrogen');oVb.wR(this.k,'exactly 1 hydrogen');oVb.wR(this.k,'exactly 2 hydrogens');oVb.wR(this.k,'at least 1 hydrogen');oVb.wR(this.k,'at least 2 hydrogens');oVb.wR(this.k,'at least 3 hydrogens');oVb.wR(this.k,'less than 2 hydrogens');oVb.wR(this.k,'less than 3 hydrogens');oVb.Qyb(c,8,0,this.k);this.o=new rVb.BR;oVb.HM(this.o,V1b);oVb.wR(this.o,'any pi electron count');oVb.wR(this.o,'no pi electrons');oVb.wR(this.o,'exactly 1 pi electron');oVb.wR(this.o,'exactly 2 pi electrons');oVb.wR(this.o,'at least 1 pi electron');oVb.Qyb(c,9,0,this.o);this.d=new oVb.Yxb('prohibit further substitution');oVb.Qyb(c,10,0,this.d);this.g=new oVb.Yxb('require further substitution');oVb.Qyb(c,11,0,this.g);this.f=new oVb.Yxb('match stereo center');oVb.Qyb(c,12,0,this.f);this.e=new oVb.Yxb('is part of exclude group');oVb.Qyb(c,13,0,this.e);b=new oVb.Qzb;oVb.Pzb(b,(oVb.Hzb(),oVb.Gzb));this.a=new oVb.Mxb(S1b);this.t=new oVb.Mxb('OK');oVb.Nzb(b,this.a);oVb.Nzb(b,this.t);oVb.Qyb(c,14,1,b);yVb.mab(yVb.j8(c.cb),v1b,'300px');yVb.mab(yVb.j8(c.cb),w1b,V1b);oVb.rN(this.I,c);oVb.EN(this);oVb.LN(this,'300px');oVb.HN(this,V1b);rVb.JQ(this)};_.Zc=function MQ(){rVb.FQ(this)};_.b=0;QUb.Hmb=xDb(303);rVb.NQ=function NQ(a){this.a=a};$ub(565,1,q1b,rVb.NQ);_.qc=function OQ(a){rVb.GQ(this.a);rVb.jQ(this.a)};QUb.Cmb=xDb(565);rVb.PQ=function PQ(a){this.a=a};$ub(566,1,q1b,rVb.PQ);_.qc=function QQ(a){rVb.hQ(this.a)};QUb.Dmb=xDb(566);rVb.RQ=function RQ(a){this.a=a};$ub(567,1,X1b,rVb.RQ);_.$c=function SQ(a){RUb.NCb(a.a)?oVb.pyb(this.a.q,T1b):oVb.pyb(this.a.q,U1b)};QUb.Emb=xDb(567);rVb.TQ=function TQ(a){this.a=a};$ub(568,1,X1b,rVb.TQ);_.$c=function 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b,c,d,e,f,g,h;f=WUb.Vk(a.q,a.a);d=WUb.Wk(a.q,a.a)==64||WUb.xo(a.q,a.a)?4:WUb.Tk(a.q,a.a);((f&1)!=0||d==1)&&oVb.Vxb(a.g,(RUb.MCb(),UUb.lRb(true)));((f&2)!=0||d==2)&&oVb.Vxb(a.c,(RUb.MCb(),UUb.lRb(true)));((f&4)!=0||d==3)&&oVb.Vxb(a.i,(RUb.MCb(),UUb.lRb(true)));((f&8)!=0||d==4)&&oVb.Vxb(a.b,(RUb.MCb(),UUb.lRb(true)));((f&16)!=0||d==0)&&oVb.Vxb(a.f,(RUb.MCb(),UUb.lRb(true)));(f&BXb)!=0&&oVb.Vxb(a.e,(RUb.MCb(),UUb.lRb(true)));oVb.zR(a.n,0);h=f&96;b=f&vXb;h==32?oVb.zR(a.n,1):b==wXb?oVb.zR(a.n,4):h==64&&(b==0?oVb.zR(a.n,2):b==DYb&&oVb.zR(a.n,3));g=(f&xXb)>>15;oVb.zR(a.o,g==0?0:g-2);oVb.zR(a.k,0);oVb.zR(a.j,0);if((f&uXb)!=0){oVb.Vxb(a.d,(RUb.MCb(),UUb.lRb(true)));e=(f&QWb)>>7;c=(f&30720)>>11;oVb.zR(a.k,e);rVb.ZQ(a,e);oVb.zR(a.j,c)}rVb.XQ(a)};rVb._Q=function _Q(a){var b;if(rVb.YQ(a,a.a)){for(b=0;b<a.q.r;b++)WUb.zl(a.q,WUb.Lk(a.q,0,b))&&WUb.zl(a.q,WUb.Lk(a.q,1,b))&&rVb.aR(a,b)}else{rVb.aR(a,a.a)}};rVb.aR=function aR(a,b){var c,d,e,f,g,h;g=0;if(RUb.NCb(oVb.Sxb(a.d))){f=yVb.jab(oVb.wM(a.k));c=yVb.jab(oVb.wM(a.j));g|=f<<7;g|=c<<11;g&=-32}else{d=-1;if(RUb.NCb(oVb.Sxb(a.g))){WUb.um(a.q,b,1);d=1}else if(RUb.NCb(oVb.Sxb(a.c))){WUb.um(a.q,b,2);d=2}else if(RUb.NCb(oVb.Sxb(a.i))){WUb.um(a.q,b,4);d=3}else if(RUb.NCb(oVb.Sxb(a.b))){WUb.xo(a.q,b)||WUb.um(a.q,b,64);d=4}else if(RUb.NCb(oVb.Sxb(a.f))){WUb.um(a.q,b,32);d=0}RUb.NCb(oVb.Sxb(a.g))&&d!=1&&(g|=1);RUb.NCb(oVb.Sxb(a.c))&&d!=2&&(g|=2);RUb.NCb(oVb.Sxb(a.i))&&d!=3&&(g|=4);RUb.NCb(oVb.Sxb(a.b))&&d!=4&&(g|=8);RUb.NCb(oVb.Sxb(a.f))&&d!=0&&(g|=16);RUb.NCb(oVb.Sxb(a.e))&&(g|=BXb);yVb.jab(oVb.wM(a.n))!=0&&(yVb.jab(oVb.wM(a.n))==1?WUb.Eo(a.q,b)||(g|=32):yVb.jab(oVb.wM(a.n))==2?WUb.Eo(a.q,b)||(g|=64):yVb.jab(oVb.wM(a.n))==3?WUb.to(a.q,b)||(g|=1048640):yVb.jab(oVb.wM(a.n))==4&&(WUb.to(a.q,b)||(g|=wXb)))}if(yVb.jab(oVb.wM(a.o))!=0){h=yVb.jab(oVb.wM(a.o))+2;e=WUb.Cn(a.q,b);h!=e&&(g|=h<<15)}WUb.tm(a.q,b,2097151,false);WUb.tm(a.q,b,g,true)};rVb.bR=function bR(a,b){a.u=b};rVb.cR=function cR(a,b){rVb.nQ.call(this,WUb.zl(a,a.D[0][b])&&WUb.zl(a,a.D[1][b])?'Multiple Bond Properties':'Bond Properties');this.q=a;this.a=b};$ub(304,226,D1b,rVb.cR);_.Yc=function dR(a){var b,c,d,e,f,g;c=new oVb.Wyb;e=new oVb.syb('and');f=new oVb.syb('atoms');b=new oVb.Mxb(S1b);g=new oVb.Mxb('OK');this.g=new oVb.Yxb('Single');this.c=new oVb.Yxb('Double');this.i=new oVb.Yxb('Triple');this.b=new oVb.Yxb('Delocalized');this.f=new oVb.Yxb('Coordinate (0-order)');this.n=new rVb.BR;oVb.wR(this.n,W1b);oVb.wR(this.n,'is not in a ring');oVb.wR(this.n,'is any ring bond');oVb.wR(this.n,'is non-aromatic ring bond');oVb.wR(this.n,'is aromatic bond');this.o=new rVb.BR;oVb.wR(this.o,'any ring size');oVb.wR(this.o,'is in 3-membered ring');oVb.wR(this.o,'is in 4-membered ring');oVb.wR(this.o,'is in 5-membered ring');oVb.wR(this.o,'is in 6-membered ring');oVb.wR(this.o,'is in 7-membered ring');this.e=new oVb.Yxb('Match Stereo Configuration');this.d=new oVb.Yxb('Is atom bridge 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@@ -183,7 +183,7 @@ TVb.eUb=function eUb(a,b){TVb.nTb();var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v;
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '8.0.0';
+    toReturn.version = '8.0.1';
 
     return toReturn;
   }

package/dist/openchemlib-full.pretty.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v8.0.0
- * @date 2022-08-15T07:03:06.446Z
+ * @version v8.0.1
+ * @date 2022-08-15T14:40:10.335Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
@@ -48936,7 +48936,7 @@ _.setLineWidth = function setLineWidth_0(lineWidth){
 }
 ;
 _.setRGB = function setRGB_0(rgb){
-  this.currentColor = cggcdc.make(rgb & 255, (rgb & 65280) >> 8, (rgb & 16711680) >> 16);
+  this.currentColor = cggcdc.make((rgb & 16711680) >> 16, (rgb & 65280) >> 8, rgb & 255);
 }
 ;
 _.setTextSize = function setTextSize_0(theSize){
@@ -87657,7 +87657,7 @@ $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '8.0.0';
+    toReturn.version = '8.0.1';
 
     return toReturn;
   }

package/dist/openchemlib-minimal.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v8.0.0
- * @date 2022-08-15T07:02:55.045Z
+ * @version v8.0.1
+ * @date 2022-08-15T14:40:00.239Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
@@ -137,7 +137,7 @@ _.cAtomQFNoOfBits=r_.tx;_.cAtomQFNot0Hydrogen=r_.ux;_.cAtomQFNot0Neighbours=r_.v
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '8.0.0';
+    toReturn.version = '8.0.1';
 
     return toReturn;
   }

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "openchemlib",
-  "version": "8.0.0",
+  "version": "8.0.1",
   "description": "Manipulate molecules",
   "keywords": [
     "chemistry",