openchemlib 8.8.0 → 8.8.1

package/dist/openchemlib-minimal.js

@@ -1,7 +1,7 @@
 /**
  * openchemlib - Manipulate molecules
- * @version v8.8.0
- * @date 2024-01-31T14:23:42.348Z
+ * @version v8.8.1
+ * @date 2024-02-01T07:39:54.357Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */
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LQ(new W0.NJ(e4));if(a.c!=0)throw LQ(new W0.NJ(e4))};
 $0.rs=function rs(a,b,c,d,e,f,g){var h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y,Z,$,ab,bb,cb,db,eb,fb,gb,hb,ib,jb,kb,lb,mb,nb,ob,pb,qb,rb,sb,tb,ub,vb,wb;a.i=b;$0.gj(a.i);!!a.n&&W0.iS(a.n,0);a.b=0;i=a.k!=0;cb=null;q=WL(V0.pN,S1,5,32,15,1);q[0]=-1;ib=WL(V0.pN,S1,5,16,15,1);lb=WL(V0.pN,S1,5,16,15,1);kb=WL(V0.pN,S1,5,16,15,1);jb=WL(V0.pN,S1,5,16,15,1);for(N=0;N<16;N++)ib[N]=-1;n=0;I=-1;ob=false;Q=false;nb=false;v=0;t=1;s=0;m=new h1.nJ;db=new $0.Ls(c);l=new $0.Cs;while(c[d]<=32)++d;while(d<e){qb=c[d++]&L1;if(GS(qb)||qb==42||qb==63||qb==33&&i&&ob||qb==35&&i&&ob){p=-1;A=0;T=0;h=-1;G=-1;bb=false;P=false;o=0;if(ob){if(qb==42){p=6;o=pR(iR(V0.VQ(o),1))}else if(qb==63){p=0}else{R=qb==33;if(R){nb=true;o=pR(iR(V0.VQ(o),1));++d}if(c[d-1]==82&&i&&(FS(c[d]&L1)||a.a&&c[d]==123)){p=6;o=pR(iR(V0.VQ(o),1));--d;R&&--d}else{$0.os(c,d-1,e,l);p=l.a;d+=l.b-1;G=9;if(i&&(c[d]==44||R)){V=l.d;U=l.c;pb=d-l.b;while(pb<e){$0.os(c,pb,e,l);h1.lJ(m,W0.TT(l.a));V=V|l.d;U=U|l.c;pb+=l.b;if(c[pb]!=44)break;++pb;if(c[pb]==33){if(!R)throw LQ(new W0.NJ("SmilesParser: inconsistent '!' in atom list."));++pb}}if(m.a.a.length>1){G=-1;U?V||(o=pR(iR(V0.VQ(o),4))):(o=pR(iR(V0.VQ(o),2)))}d=pb}}}while(ob){if(c[d]==64){++d;if(c[d]==64){P=true;++d}bb=true;continue}if(c[d]==58){++d;while(FS(c[d]&L1)){T=10*T+c[d]-48;++d}continue}if(c[d]==91)throw LQ(new W0.NJ('SmilesParser: nested square brackets 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LQ(new W0.NJ("SmilesParser: unexpected character inside brackets: '"+String.fromCharCode(c[d]&L1)+"'"))}}else if(qb==42){p=6;o=pR(iR(V0.VQ(o),1))}else if(qb==63){p=0}else if((qb==65||qb==97)&&i){p=6;o=pR(iR(V0.VQ(o),1));o=pR(iR(V0.VQ(o),qb==65?4:2));nb=true}else{switch(String.fromCharCode(qb).toUpperCase().charCodeAt(0)){case 66:if(d<e&&c[d]==114){p=35;++d}else p=5;break;case 67:if(d<e&&c[d]==108){p=17;++d}else p=6;break;case 70:p=9;break;case 73:p=53;break;case 78:p=7;break;case 79:p=8;break;case 80:p=15;break;case 83:p=16;}}if(p==-1&&qb!=63)throw LQ(new W0.NJ('SmilesParser: unknown element label found'));k=$0.Ti(a.i,p);$0.cl(a.i,k,A);$0.kl(a.i,k,T,false);$0.al(a.i,k,h);if(o!=0){nb=true;if(gR(NQ(V0.VQ(o),2),0)){o=pR(NQ(V0.VQ(o),-3));$0.ll(a.i,k,true);++a.b}else{$0.ll(a.i,k,false)}$0.ol(a.i,k,V0.VQ(o),true)}if(m.a.a.length!=0){nb=true;S=WL(V0.pN,S1,5,m.a.a.length,15,1);for(M=0;M<m.a.a.length;M++)S[M]=(M<0?null:_0.Yh(m.a,M)).a;$0.il(a.i,k,S);Z0.Q0(m.a.a).length=0}else{if(String.fromCharCode(qb).toLowerCase().charCodeAt(0)==qb&&GS(qb)){if(p!=5&&p!=6&&p!=7&&p!=8&&p!=15&&p!=16&&p!=33&&p!=34)throw LQ(new W0.NJ('SmilesParser: atomicNo '+p+' must not be aromatic'));$0.ll(a.i,k,true);++a.b}else{$0.ll(a.i,k,false)}}if(G!=-1&&p!=1){w=WL(V0.lN,l3,5,1,15,1);w[0]=(G==9?0:G)<<24>>24;$0.gl(a.i,k,w)}I=q[v];if(q[v]!=-1&&t!=512){r=$0.Vi(a.i,q[v],k,t);if(s!=0){nb=true;$0.El(a.i,r,s,true)}}t=1;s=0;q[v]=k;if(n!=0){$0.ml(a.i,k,n);n=0}if(g){$=!cb?null:_0.PY(cb,W0.TT(I));!!$&&$0.Es($,k,d);if(bb){!cb&&(cb=new _0.M$);L=G==9?0:G;_0.E$(cb,W0.TT(k),new $0.Hs(k,d-2,I,L,P))}}continue}if(qb==46){q[v]=-1;t=512;continue}if(qb==45||qb==61||qb==35||qb==36||qb==58||qb==47||qb==92||qb==60||qb==126||qb==33||qb==64){if(ob)throw LQ(new W0.NJ("SmilesParser: unexpected bond symbol inside square brackets: '"+String.fromCharCode(qb)+"'"));D=0;while(qb==45||qb==61||qb==35||qb==36||qb==58||qb==47||qb==92||qb==60||qb==126||qb==33||qb==64){if(qb==33){qb=c[d++]&L1;qb==64&&(s|=128);if(qb==45&&c[d]==62||qb==60&&c[d]==45){D|=32;++d}else if(qb==45)D|=1;else if(qb==61)D|=2;else if(qb==35)D|=4;else if(qb==36)D|=32;else if(qb==58)D|=8;else throw LQ(new W0.NJ("SmilesParser: bond symbol '"+String.fromCharCode(qb)+"' not allowed after '!'."))}else{if(qb==64)s|=256;else if(qb==61)t=2;else if(qb==35)t=4;else if(qb==36)t=8;else if(qb==58)t=64;else if(qb==126)s|=31;else if(qb==47){g&&(t=257)}else if(qb==92){g&&(t=129)}else if(qb==45&&c[d]==62||qb==60&&c[d]==45){t=32;++d}if(c[d]==44){s|=(t==32?62:qb)==61?2:(t==32?62:qb)==35?4:(t==32?62:qb)==36?32:(t==32?62:qb)==58?8:(t==32?62:qb)==62?16:(t==32?62:qb)==126?31:1;while(c[d]==44){if(c[d+1]==60&&c[d+2]==45||c[d+1]==45&&c[d+2]==62){s|=16;d+=3}else{s|=$0.ls(c[d+1]&L1);d+=2}}}}if(c[d]==59){++d;qb=c[d++]&L1;continue}D!=0&&(s|=31&~D);break}continue}if(qb<=32){d=e;continue}if(FS(qb)){X=qb-48;if(ob){while(d<e&&FS(c[d]&L1)){X=10*X+c[d]-48;++d}n=X}else{u=Q?d-3:d-2;K=c[u]==45||c[u]==47||c[u]==92||c[u]==61||c[u]==35||c[u]==36||c[u]==58||c[u]==62||c[u]==126;if(Q&&d<e&&FS(c[d]&L1)){X=10*X+c[d]-48;Q=false;++d}if(X>=ib.length){if(X>=100)throw LQ(new W0.NJ('SmilesParser: ringClosureAtom number out of 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