openchemlib 7.4.2 → 7.4.3

package/dist/openchemlib-full.pretty.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v7.4.2
- * @date 2021-08-05T20:26:13.564Z
+ * @version v7.4.3
+ * @date 2021-10-02T06:09:53.962Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
@@ -48738,10 +48738,7 @@ cargm.fromIDCode = function fromIDCode(idcode, coordinates){
     coordinates = true;
   }
   if (typeof coordinates === 'boolean') {
-    mol = cargm.fromIDCode_1(idcode, false);
-    if (coordinates === true) {
-      mol.inventCoordinates();
-    }
+    mol = cargm.fromIDCode_1(idcode, coordinates);
   }
    else if (typeof coordinates === 'string') {
     mol = cargm.fromIDCode_0(idcode, coordinates);
@@ -83941,7 +83938,7 @@ $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '7.4.2';
+    toReturn.version = '7.4.3';
 
     return toReturn;
   }

package/dist/openchemlib-minimal.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v7.4.2
- * @date 2021-08-05T20:26:02.604Z
+ * @version v7.4.3
+ * @date 2021-10-02T06:09:41.864Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
@@ -113,7 +113,7 @@ o_.Jo=function Jo(a,b){o_.Io();var c,d;d=b-a;for(c=0;c<o_.Ho[a].length;c++)if(o_
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c,d,e,f,g;f=b.length;g=OI(h_.hK,k0,5,f,15,1);for(d=0;d<f;d++){c=d==f-1?b[0]:b[d+1];for(e=0;e<o_.Am(a.g,b[d]);e++){if(o_.zm(a.g,b[d],e)==c){g[d]=o_.Bm(a.g,b[d],e);break}}}return g};o_.Sp=function Sp(a,b){return l_.Th(a.j,b).length};o_.Tp=function Tp(a,b,c){var d;for(d=0;d<a.j.a.length;d++)if(o_.Wp(a,d,b)&&o_.Wp(a,d,c))return d;return -1};o_.Up=function Up(a,b){return a.d[b]};o_.Vp=function Vp(a,b,c){var d,e;e=l_.Th(a.i,b);for(d=0;d<e.length;d++)if(c==e[d])return true;return false};o_.Wp=function Wp(a,b,c){var d,e;e=l_.Th(a.j,b);for(d=0;d<e.length;d++)if(c==e[d])return true;return false};o_.Xp=function Xp(a,b){return a.e[b]};o_.Yp=function Yp(a,b){var c,d,e,f,g,h;for(g=0;g<2;g++){c=o_.Nj(a.g,g,b);if(o_.Ij(a.g,c)==7&&o_.Am(a.g,c)==2){d=o_.Nj(a.g,1-g,b);if(o_.Ij(a.g,d)==6){for(h=0;h<o_.Am(a.g,d);h++){e=o_.zm(a.g,d,h);f=o_.Bm(a.g,d,h);if((o_.Ij(a.g,e)==8||o_.Ij(a.g,e)==16)&&o_.Vj(a.g,f)==2&&o_.Am(a.g,e)==1)return true}}}}return false};o_.Zp=function Zp(a,b){return o_.Vj(a.g,b)>1||o_.Yj(a.g,b)==64};o_.$p=function $p(a,b,c){var d,e,f;f=b.length;for(e=0;e<f;e++)(a.a[b[e]]==0||a.a[b[e]]>f)&&(a.a[b[e]]=f);for(d=0;d<f;d++)(a.b[c[d]]==0||a.b[c[d]]>f)&&(a.b[c[d]]=f)};o_._p=function _p(a,b,c){var d;d=l_.Th(a.j,b).length;while(c>=d)c-=d;while(c<0)c+=d;return c};o_.aq=function aq(a,b){o_.bq.call(this,a,b)};o_.bq=function bq(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s;this.g=a;this.f=7;this.i=new l_.gi;this.j=new 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l_.gi;l_.jY(a.J.a);if(!a.C||!a.f)return 0;if(a.f.d-a.n>a.C.d||a.f.e-a.o>a.C.e)return 0;if(a.f.d==0)return 0;o_.yq(a,c);d=OI(h_.DN,C0,5,a.C.d,16,1);a.B=OI(h_.hK,k0,5,a.f.d,15,1);l_.SW(a.B);h=OI(h_.hK,k0,5,a.v,15,1);l_.VW(h,h.length,-1);f=0;while(true){if(a.u!=0){j=a.s[f]==-1?a.C.d:o_.nm(a.C,a.B[a.s[f]]);++h[f];if(h[f]==j){h[f]=-1;if(f==0)break;--f;a.r[f]||(d[a.B[a.q[f]]]=false);continue}if(a.s[f]==-1){if(!d[h[f]]){if(o_.dq(a,h[f],a.q[f])){a.B[a.q[f]]=h[f];d[h[f]]=true;++f}}}else{if(o_.zm(a.C,a.B[a.s[f]],h[f])>=a.C.d)continue;e=o_.zm(a.C,a.B[a.s[f]],h[f]);if(a.r[f]){e==a.B[a.q[f]]&&o_.eq(a,o_.Bm(a.C,a.B[a.s[f]],h[f]),a.t[f])&&++f}else{if(!d[e]){if(o_.dq(a,e,a.q[f])&&o_.eq(a,o_.Bm(a.C,a.B[a.s[f]],h[f]),a.t[f])){d[e]=true;a.B[a.q[f]]=e;++f}}}}}if(f==a.u){if(o_.kq(a,-1)&&o_.jq(a,-1)&&o_.iq(a,d,-1)){i=false;for(g=0;g<a.c;g++){if(o_.qq(a,d,h,g)){i=true;break}}if(b==1&&!i)return 1;if(!i){o_.cq(a,b);if(b==2)return 1}}if(f==0)break;--f;a.r[f]||(d[a.B[a.q[f]]]=false)}}return a.A.a.length};o_.mq=function mq(a,b){var c,d,e,f,g,h,i,j;i=0;if(a.I){(a.s[b]&b0)!=0&&(i|=2);j=(d=a.s[b]&n1,d==0?0:d==L0?2:d==V0?3:4);if(j!=0){i|=8;j>2&&(i|=16);j>3&&(i|=32)}c=a.q[b];c<0?(i|=O0):c>0&&(i|=N0);f=a.g[b];switch(f){case 0:break;case 1:i|=h1;break;case 2:i|=S0;break;case 3:i|=917504;break;default:i|=1966080;}}else{(a.s[b]&b0)!=0?(i|=2):(i|=4);j=(d=a.s[b]&n1,d==0?0:d==L0?2:d==V0?3:4);j==0?(i|=112):j==2?(i|=104):j==3?(i|=88):(i|=56);c=a.q[b];c==0?(i|=167772160):c<0?(i|=O0):c>0&&(i|=N0);e=a.c[b]-o_.Rm(a,b)+o_.Nm(a,b);switch(e){case 0:i|=1792;break;case 1:i|=1664;break;case 2:i|=1408;break;default:i|=896;}f=a.g[b];switch(f){case 0:i|=3932160;break;case 1:i|=3801088;break;case 2:i|=3538944;break;case 3:i|=3014656;break;default:i|=1966080;}h=a.k[b];switch(h){case 0:i|=98304;break;case 1:i|=81920;break;default:i|=49152;}}g=a.k[b];g>0&&(i|=c0);g>1&&(i|=32768);return i};o_.nq=function nq(a,b){var c;c=0;if((a.C[b]&512)!=0||a.F[b]==64)c|=8;else switch(o_.Vj(a,b)){case 0:c|=32;break;case 1:c|=1;break;case 2:c|=2;break;case 3:c|=4;}(a.C[b]&64)!=0?(c|=64):a.I||(c|=32);(a.C[b]&256)!=0?(c|=Z0):a.I||(c|=a0);return c};o_.oq=function oq(a){var b,c,d,e,f,g,h,i,j,k;i=0;for(d=a,f=0,h=d.length;f<h;++f){b=d[f];b==-1&&++i}if(i!=0){k=a;a=OI(h_.hK,k0,5,k.length-i,15,1);j=0;for(c=k,e=0,g=c.length;e<g;++e){b=c[e];b!=-1&&(a[j++]=b)}}n_.V$(a).sort(n_.V$(AO(l_.pX.prototype.Ub,l_.pX,[])));return a};o_.pq=function pq(a,b){var c,d,e,f,g,h,i,j,k,l,m,n;f=false;for(e=0;e<2;e++){c=o_.Nj(a.f,e,b);k=a.B[c];if(o_.Am(a.C,k)>2){m=o_.Nj(a.f,1-e,b);i=P_;for(h=0;h<o_.Am(a.f,c);h++){d=o_.zm(a.f,c,h);d!=m&&i>d&&(i=d)}n=a.B[m];j=P_;for(g=0;g<o_.Am(a.C,k);g++){l=o_.zm(a.C,k,g);l!=n&&j>l&&(j=l)}a.B[i]!=j&&(f=!f)}}return f};o_.qq=function qq(a,b,c,d){var e,f,g,h,i,j,k,l;h=a.d[d];i=h+1;while(i<a.v&&a.e[a.q[i]]==d)++i;for(k=h;k<i;k++)c[k]=-1;g=h;while(true){l=a.s[g]==-1?a.C.d:o_.nm(a.C,a.B[a.s[g]]);++c[g];if(c[g]==l){c[g]=-1;if(g==h)break;--g;if(!a.r[g]){b[a.B[a.q[g]]]=false;a.B[a.q[g]]=-1}continue}if(a.s[g]==-1){if(!b[c[g]]){if(o_.dq(a,c[g],a.q[g])){a.B[a.q[g]]=c[g];b[c[g]]=true;++g}}}else{if(o_.zm(a.C,a.B[a.s[g]],c[g])>=a.C.d){++c[g];continue}f=o_.zm(a.C,a.B[a.s[g]],c[g]);if(a.r[g]){f==a.B[a.q[g]]&&o_.eq(a,o_.Bm(a.C,a.B[a.s[g]],c[g]),a.t[g])&&++g}else{if(!b[f]){if(o_.dq(a,f,a.q[g])&&o_.eq(a,o_.Bm(a.C,a.B[a.s[g]],c[g]),a.t[g])){b[f]=true;a.B[a.q[g]]=f;++g}}}}if(g==i){if(o_.kq(a,d)&&o_.jq(a,d)&&o_.iq(a,b,d)){for(j=h;j<i;j++){if(!a.r[j]){e=a.q[j];b[a.B[e]]=false;a.B[e]=-1}}return true}--g;if(!a.r[g]){b[a.B[a.q[g]]]=false;a.B[a.q[g]]=-1}}}return false};o_.rq=function rq(a){return o_.lq(a,1,a.b)>0};o_.sq=function sq(a,b){var c;for(c=0;c<b.length;c++)if(b[c]==a)return true;return false};o_.tq=function tq(a,b){var c,d,e;e=0;for(d=0;d<a.length;d++){c=a[d];while(b[e]<c){++e;if(e==b.length)return false}if(b[e]>c)return false}return true};o_.uq=function uq(a,b){var c,d,e,f,g,h,i,j;g=false;if(o_.qm(a.f,b)==0){for(f=1;f<o_.Am(a.f,b);f++){for(h=0;h<f;h++){d=o_.zm(a.f,b,f);e=o_.zm(a.f,b,h);a.B[d]>a.B[e]^d>e&&(g=!g)}}}else{for(f=0;f<o_.Am(a.f,b);f++){c=o_.zm(a.f,b,f);j=0;i=OI(h_.hK,k0,5,3,15,1);for(h=0;h<o_.Am(a.f,c);h++){i[j]=o_.zm(a.f,c,h);i[j]!=b&&++j}j==2&&a.B[i[0]]>a.B[i[1]]^i[0]>i[1]&&(g=!g)}}return g};o_.vq=function vq(a,b){var c,d,e,f;e=0;f=0;while(e<a.length&&f<b.length){c=a[e];d=b[f];if(c==d)return true;c<d?++e:++f}return false};o_.wq=function wq(a,b){var c,d,e,f,g;if(!b||b.o==0||!b.I){a.f=null;return}a.f=b;a.p=false;o_.Jr(a.f,1);a.I=7;for(d=0;d<a.f.d;d++)(o_.Dj(a.f,d)&J0)!=0&&(a.I=15);for(g=0;g<a.f.e;g++)(o_.Xj(a.f,g)&b1)!=0&&(a.I=15);a.H&&a.I!=7&&o_.Jr(a.C,a.I);a.n=0;a.o=0;a.w=OI(h_.DN,C0,5,a.f.d,16,1);for(e=0;e<a.f.d;e++){a.w[e]=(o_.Dj(a.f,e)&D0)!=0;a.w[e]&&++a.n}a.c=0;a.e=null;if(a.n!=0){if(a.n!=0)for(f=0;f<a.f.e;f++)(a.w[o_.Nj(a.f,0,f)]||a.w[o_.Nj(a.f,1,f)])&&++a.o;for(c=0;c<a.f.o;c++)o_.cl(a.f,c,a.w[c]);a.e=OI(h_.hK,k0,5,a.f.o,15,1);a.c=o_.Im(a.f,a.e,true,false)}};o_.xq=function xq(a,b){if(!b||b.o==0){a.C=null;return}a.C=b;a.H=false;o_.Jr(a.C,1)};o_.yq=function yq(a,b){if(!a.H){o_.Bq(a,b);a.H=true}if(!a.p){o_.zq(a,b);o_.gq(a);o_.fq(a);a.p=true}};o_.zq=function zq(a,b){var c,d,e,f,g,h,i,j,k,l;f=null;i=null;g=null;o_.Jr(a.f,a.I);a.k=OI(h_.hK,k0,5,a.f.d,15,1);for(d=0;d<a.f.d;d++)a.k[d]=o_.Am(a.f,d);if(a.n!=0){j=new 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@@ -134,7 +134,7 @@ _.put=function qV(a,b){throw IN(new i_.sS('Put not supported on this map'))};_.p
 
     var toReturn = $wnd["OCL"];
 
-    toReturn.version = '7.4.2';
+    toReturn.version = '7.4.3';
 
     return toReturn;
   }

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "openchemlib",
-  "version": "7.4.2",
+  "version": "7.4.3",
   "description": "Manipulate molecules",
   "keywords": [
     "chemistry",