openchemlib 8.8.1 → 8.9.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
package/dist/openchemlib-core.js
CHANGED
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@@ -1,7 +1,7 @@
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/**
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* openchemlib - Manipulate molecules
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-
* @version v8.
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* @date 2024-02-
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* @version v8.9.0
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* @date 2024-02-23T06:25:25.184Z
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* @link https://github.com/cheminfo/openchemlib-js
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* @license BSD-3-Clause
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*/
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@@ -169,7 +169,7 @@ Olb.kkb=function kkb(a,b){var c,d,e,f,g,h,i,j,k;if(a==null)return b;k=oW(elb.IX,
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var toReturn = $wnd["OCL"];
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toReturn.version = '8.
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toReturn.version = '8.9.0';
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return toReturn;
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}
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package/dist/openchemlib-full.js
CHANGED
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@@ -1,7 +1,7 @@
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/**
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* openchemlib - Manipulate molecules
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* @version v8.
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* @date 2024-02-
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* @version v8.9.0
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* @date 2024-02-23T06:25:25.205Z
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* @link https://github.com/cheminfo/openchemlib-js
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* @license BSD-3-Clause
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*/
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@@ -119,7 +119,7 @@ vYb.dN=function dN(a,b){var c,d;a.o=-1;a.p=-1;a.g=b;for(d=0;d<a.a.length;d++){fo
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BYb.zQ=function zQ(){BYb.zQ=Ixb;BYb.yQ=new 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Qwb(a)}}if(!CYb.P4(AYb.vDb(b.b))){try{DYb.AR(b,bYb.uGb(AYb.vDb(b.b),K_b,oZb));(b.f<gYb.Ij[b.e]-18||b.f>gYb.Ij[b.e]+12)&&(e=false)}catch(a){a=Pwb(a);if(flb(a,53)){e=false}else throw Qwb(a)}}if(e){c=b.e;d=b.f;h=b.k;f=b.i;gYb.Yj(b.g,b.j,c,d,h,f)}}};DYb.zR=function zR(a,b){a.e=b};DYb.AR=function AR(a,b){a.f=b};DYb.BR=function BR(a,b){a.u=b};DYb.CR=function CR(a,b){a.i=b};DYb.DR=function DR(a,b){a.k=b};DYb.ER=function ER(a,b){DYb.uR.call(this,j5b);DYb.wR(this);this.g=a;this.j=b};Gxb(568,234,Z4b,DYb.ER);_.Zc=function FR(a){var b,c,d,e;d=new AYb.SBb(5,4);KYb.Tab(d.f,k5b,0);AYb.wBb(d,0,0,new AYb.$Ab('Atom Label'));this.a=new AYb.CDb;AYb.wBb(d,0,2,this.a);AYb.wBb(d,1,0,new AYb.$Ab('Atom Mass'));this.b=new AYb.CDb;AYb.wBb(d,1,2,this.b);AYb.wBb(d,2,0,new AYb.$Ab('Atom Valence'));this.d=new AYb.CDb;AYb.wBb(d,2,2,this.d);AYb.wBb(d,3,0,new AYb.$Ab('Radical State'));this.c=new DYb.IS;AYb.DS(this.c,'None');AYb.DS(this.c,'One electron (duplet)');AYb.DS(this.c,'Two electrons (triplet)');AYb.DS(this.c,'Two electrons (singulet)');AYb.wBb(d,3,2,this.c);b=new AYb.SBb(1,2);KYb.Tab(b.f,k5b,0);c=new AYb.sAb(l5b);AYb.wBb(b,0,0,c);e=new AYb.sAb('OK');AYb.wBb(b,0,1,e);AYb.wBb(d,4,2,b);AYb.yO(this.I,d);AYb.LO(this);AYb.ZN(e,new DYb.HR(this),(MYb.zfb(),MYb.zfb(),MYb.yfb));AYb.ZN(c,new DYb.JR(this),(null,MYb.yfb))};_.$c=function GR(){var a,b,c,d;c=gYb.xk(this.g,this.j);AYb.wDb(this.a,c);d=gYb.pk(this.g,this.j);d>=0&&AYb.wDb(this.d,''+d);a=gYb.Bk(this.g,this.j);a>0&&AYb.wDb(this.b,''+a);b=gYb.Ek(this.g,this.j);switch(b){case 0:AYb.GS(this.c,0);break;case 16:AYb.GS(this.c,3);break;case 32:AYb.GS(this.c,1);break;case 48:AYb.GS(this.c,2);break;default:AYb.GS(this.c,0);}};_.e=0;_.f=0;_.i=0;_.j=0;_.k=0;aYb.bpb=aGb(568);DYb.HR=function HR(a){this.a=a};Gxb(569,1,M4b,DYb.HR);_.rc=function IR(a){DYb.yR(this.a);DYb.qR(this.a)};aYb._ob=aGb(569);DYb.JR=function JR(a){this.a=a};Gxb(570,1,M4b,DYb.JR);_.rc=function KR(a){DYb.oR(this.a)};aYb.apb=aGb(570);DYb.LR=function LR(a){var b,c,d,e,f,g,h,i,j;i=AYb.vDb(a.s);if(eYb.TTb(i).length==0)return null;h=null;do{c=bYb.OHb(i,_Hb(44));if(c==-1)g=i;else{g=(eYb.NTb(0,c,eYb.TTb(i).length),eYb.TTb(i).substr(0,c));c==eYb.TTb(i).length-1?(i=''):(i=(eYb.OTb(c+1,eYb.TTb(i).length+1),eYb.TTb(i).substr(c+1)))}b=(gYb.Kj(),gYb.an(g,321));if(b!=0){if(b==1);else if(h==null){h=$jb(aYb.tlb,GZb,6,1,15,1);h[0]=b}else{d=false;for(f=0;f<h.length;f++){if(b==h[f]){d=true;break}}if(!d){j=$jb(aYb.tlb,GZb,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&&eYb.nTb(h,eYb.TTb(Jxb(hYb.fPb.prototype.Zd,hYb.fPb,[])));return h};DYb.MR=function MR(a){var b,c,d,e,f,g;f=gYb.Dk(a.r,a.b);if(lxb(Swb(f,1),0)){AYb.BAb(a.c,(bYb.rFb(),eYb.TTb(true)));AYb.XAb(a.q,m5b)}else AYb.XAb(a.q,n5b);AYb.wDb(a.s,gYb.yk(a.r,a.b)==null?'':gYb.zk(a.r,a.b));lxb(Swb(f,2),0)?AYb.GS(a.i,1):lxb(Swb(f,4),0)&&AYb.GS(a.i,2);g=Swb(f,120);Xwb(g,112)==0?AYb.GS(a.p,1):Xwb(g,8)==0?AYb.GS(a.p,2):Xwb(g,104)==0?AYb.GS(a.p,3):Xwb(g,88)==0?AYb.GS(a.p,4):Xwb(g,56)==0&&AYb.GS(a.p,5);d=Swb(f,j$b);Xwb(d,k$b)==0?AYb.GS(a.n,1):Xwb(d,l$b)==0?AYb.GS(a.n,2):Xwb(d,m$b)==0?AYb.GS(a.n,3):Xwb(d,n$b)==0?AYb.GS(a.n,4):Xwb(d,o$b)==0?AYb.GS(a.n,5):Xwb(d,p$b)==0?AYb.GS(a.n,6):Xwb(d,q$b)==0?AYb.GS(a.n,7):Xwb(d,r$b)==0&&AYb.GS(a.n,8);b=Swb(f,e$b);Xwb(b,f$b)==0?AYb.GS(a.j,1):Xwb(b,h$b)==0?AYb.GS(a.j,2):Xwb(b,g$b)==0&&AYb.GS(a.j,3);c=Swb(f,c$b);Xwb(c,1792)==0?AYb.GS(a.k,1):Xwb(c,1664)==0?AYb.GS(a.k,2):Xwb(c,1408)==0?AYb.GS(a.k,3):Xwb(c,128)==0?AYb.GS(a.k,4):Xwb(c,384)==0?AYb.GS(a.k,5):Xwb(c,896)==0?AYb.GS(a.k,6):Xwb(c,1536)==0?AYb.GS(a.k,7):Xwb(c,d$b)==0&&AYb.GS(a.k,8);e=Swb(f,i$b);Xwb(e,98304)==0?AYb.GS(a.o,1):Xwb(e,81920)==0?AYb.GS(a.o,2):Xwb(e,49152)==0?AYb.GS(a.o,3):Xwb(e,ZZb)==0&&AYb.GS(a.o,4);lxb(Swb(f,F$b),0)&&AYb.BAb(a.d,(bYb.rFb(),eYb.TTb(true)));lxb(Swb(f,$Zb),0)&&AYb.BAb(a.g,(bYb.rFb(),eYb.TTb(true)));lxb(Swb(f,E$b),0)&&AYb.BAb(a.f,(bYb.rFb(),eYb.TTb(true)));lxb(Swb(f,TZb),0)&&AYb.BAb(a.e,(bYb.rFb(),eYb.TTb(true)))};DYb.NR=function NR(a){var b,c;c=DYb.LR(a);if(gYb.Cl(a.r,a.b)){for(b=0;b<a.r.q;b++)gYb.Cl(a.r,b)&&DYb.OR(a,b,c)}else{DYb.OR(a,a.b,c)}};DYb.OR=function OR(a,b,c){var d,e,f;e=0;if(bYb.sFb(AYb.yAb(a.c))){e=nxb(e,1);gYb.cm(a.r,b,c,true)}else gYb.cm(a.r,b,c,false);gYb.Co(a.r,b)||(KYb.Ecb(AYb.DN(a.i))==1?(e=nxb(e,2)):KYb.Ecb(AYb.DN(a.i))==2&&(e=nxb(e,4)));f=0;for(d=0;d<gYb.Ln(a.r,b);d++)gYb.Qo(a.r,gYb.Mn(a.r,b,d))&&++f;switch(KYb.Ecb(AYb.DN(a.p))){case 1:f==0&&(e=nxb(e,112));break;case 2:e=nxb(e,8);break;case 3:f<3&&(e=nxb(e,104));break;case 4:f<4&&(e=nxb(e,88));break;case 5:e=nxb(e,56);}switch(KYb.Ecb(AYb.DN(a.j))){case 1:e=nxb(e,f$b);break;case 2:e=nxb(e,h$b);break;case 3:e=nxb(e,g$b);}switch(KYb.Ecb(AYb.DN(a.n))){case 1:gYb.Ln(a.r,b)==1?(e=nxb(e,F$b)):gYb.Ln(a.r,b)<1&&(e=nxb(e,k$b));break;case 2:gYb.Ln(a.r,b)==2?(e=nxb(e,F$b)):gYb.Ln(a.r,b)<2&&(e=nxb(e,l$b));break;case 3:gYb.Ln(a.r,b)==3?(e=nxb(e,F$b)):gYb.Ln(a.r,b)<3&&(e=nxb(e,m$b));break;case 4:gYb.Ln(a.r,b)==2?(e=nxb(e,F$b)):gYb.Ln(a.r,b)<2&&(e=nxb(e,n$b));break;case 5:gYb.Ln(a.r,b)==3?(e=nxb(e,F$b)):gYb.Ln(a.r,b)<3&&(e=nxb(e,o$b));break;case 6:gYb.Ln(a.r,b)==1?(e=nxb(e,$Zb)):gYb.Ln(a.r,b)<1&&(e=nxb(e,p$b));break;case 7:gYb.Ln(a.r,b)==2?(e=nxb(e,$Zb)):gYb.Ln(a.r,b)<2&&(e=nxb(e,q$b));break;case 8:gYb.Ln(a.r,b)==3?(e=nxb(e,$Zb)):gYb.Ln(a.r,b)<3&&(e=nxb(e,r$b));}switch(KYb.Ecb(AYb.DN(a.k))){case 1:e=nxb(e,1792);break;case 2:e=nxb(e,1664);break;case 3:e=nxb(e,1408);break;case 4:e=nxb(e,128);break;case 5:e=nxb(e,384);break;case 6:e=nxb(e,896);break;case 7:e=nxb(e,1536);break;case 8:e=nxb(e,d$b);}switch(KYb.Ecb(AYb.DN(a.o))){case 1:e=nxb(e,98304);break;case 2:e=nxb(e,81920);break;case 3:e=nxb(e,49152);break;case 4:e=nxb(e,ZZb);}bYb.sFb(AYb.yAb(a.d))&&(gYb.Wn(a.r,b)>0||gYb.rk(a.r,b)==0&&(gYb.Ik(a.r,b)==5||gYb.Lo(a.r,b)||gYb.Go(a.r,b)))&&(e=nxb(e,F$b));bYb.sFb(AYb.yAb(a.g))&&(gYb.Wn(a.r,b)>0||gYb.rk(a.r,b)==0&&(gYb.Ik(a.r,b)==5||gYb.Lo(a.r,b)||gYb.Go(a.r,b)))&&(e=nxb(e,$Zb));bYb.sFb(AYb.yAb(a.f))&&(e=nxb(e,E$b));bYb.sFb(AYb.yAb(a.e))&&(e=nxb(e,TZb));gYb.hm(a.r,b,-1,false);gYb.hm(a.r,b,e,true)};DYb.PR=function PR(a,b){a.u=b};DYb.QR=function QR(a){AYb.ZN(a.t,new DYb.UR(a),(MYb.zfb(),MYb.zfb(),MYb.yfb));AYb.ZN(a.a,new DYb.WR(a),(null,MYb.yfb));AYb.xAb(a.c,new DYb.YR(a));AYb.xAb(a.d,new DYb.$R(a));AYb.xAb(a.g,new DYb.aS(a))};DYb.RR=function RR(a,b){DYb.uR.call(this,(a.u[b]&512)!=0?'Multiple Atom Properties':j5b);this.r=a;this.b=b};Gxb(312,234,Z4b,DYb.RR);_.Zc=function SR(a){var b,c,d;c=new AYb.SBb(15,2);KYb.Tab(c.f,k5b,0);d=new AYb.wCb;this.c=new AYb.EAb('any atomic number');AYb.wBb(c,0,0,this.c);this.q=new AYb.$Ab(n5b);AYb.ON(this.q,'100px');this.s=new AYb.CDb;AYb.ON(this.s,'80px');KYb.Hcb(KYb.Eab((yYb.ayb(),d.cb)),R4b,o5b);AYb.tCb(d,this.q);AYb.tCb(d,this.s);AYb.wBb(c,2,0,d);this.i=new DYb.IS;AYb.ON(this.i,o5b);AYb.DS(this.i,'any aromatic state');AYb.DS(this.i,'is aromatic');AYb.DS(this.i,'is not aromatic');AYb.wBb(c,3,0,this.i);this.p=new DYb.IS;AYb.ON(this.p,o5b);AYb.DS(this.p,p5b);AYb.DS(this.p,'is chain atom');AYb.DS(this.p,'is any ring atom');AYb.DS(this.p,'has 2 ring bonds');AYb.DS(this.p,'has 3 ring bonds');AYb.DS(this.p,'has >3 ring bonds');AYb.wBb(c,4,0,this.p);this.j=new DYb.IS;AYb.ON(this.j,o5b);AYb.DS(this.j,'any atom charge');AYb.DS(this.j,'has no charge');AYb.DS(this.j,'has negative charge');AYb.DS(this.j,'has positive charge');AYb.wBb(c,6,0,this.j);this.n=new DYb.IS;AYb.ON(this.n,o5b);AYb.DS(this.n,'any non-H neighbour count');AYb.DS(this.n,'has exactly 1 neighbour');AYb.DS(this.n,'has exactly 2 neighbours');AYb.DS(this.n,'has exactly 3 neighbours');AYb.DS(this.n,'has less than 3 neighbours');AYb.DS(this.n,'has less than 4 neighbours');AYb.DS(this.n,'has more than 1 neighbour');AYb.DS(this.n,'has more than 2 neighbours');AYb.DS(this.n,'has more than 3 neighbours');AYb.wBb(c,7,0,this.n);this.k=new DYb.IS;AYb.ON(this.k,o5b);AYb.DS(this.k,'any hydrogen count');AYb.DS(this.k,'no hydrogen');AYb.DS(this.k,'exactly 1 hydrogen');AYb.DS(this.k,'exactly 2 hydrogens');AYb.DS(this.k,'at least 1 hydrogen');AYb.DS(this.k,'at least 2 hydrogens');AYb.DS(this.k,'at least 3 hydrogens');AYb.DS(this.k,'less than 2 hydrogens');AYb.DS(this.k,'less than 3 hydrogens');AYb.wBb(c,8,0,this.k);this.o=new DYb.IS;AYb.ON(this.o,o5b);AYb.DS(this.o,'any pi electron count');AYb.DS(this.o,'no pi electrons');AYb.DS(this.o,'exactly 1 pi electron');AYb.DS(this.o,'exactly 2 pi electrons');AYb.DS(this.o,'at least 1 pi electron');AYb.wBb(c,9,0,this.o);this.d=new AYb.EAb('prohibit further substitution');AYb.wBb(c,10,0,this.d);this.g=new AYb.EAb('require further substitution');AYb.wBb(c,11,0,this.g);this.f=new AYb.EAb('match stereo center');AYb.wBb(c,12,0,this.f);this.e=new AYb.EAb('is part of exclude group');AYb.wBb(c,13,0,this.e);b=new AYb.wCb;AYb.vCb(b,(AYb.nCb(),AYb.mCb));this.a=new AYb.sAb(l5b);this.t=new AYb.sAb('OK');AYb.tCb(b,this.a);AYb.tCb(b,this.t);AYb.wBb(c,14,1,b);KYb.Hcb(KYb.Eab(c.cb),R4b,'300px');KYb.Hcb(KYb.Eab(c.cb),S4b,o5b);AYb.yO(this.I,c);AYb.LO(this);AYb.SO(this,'300px');AYb.OO(this,o5b);DYb.QR(this)};_.$c=function TR(){DYb.MR(this)};_.b=0;aYb.hpb=aGb(312);DYb.UR=function UR(a){this.a=a};Gxb(577,1,M4b,DYb.UR);_.rc=function VR(a){DYb.NR(this.a);DYb.qR(this.a)};aYb.cpb=aGb(577);DYb.WR=function WR(a){this.a=a};Gxb(578,1,M4b,DYb.WR);_.rc=function XR(a){DYb.oR(this.a)};aYb.dpb=aGb(578);DYb.YR=function YR(a){this.a=a};Gxb(579,1,q5b,DYb.YR);_._c=function ZR(a){bYb.sFb(a.a)?AYb.XAb(this.a.q,m5b):AYb.XAb(this.a.q,n5b)};aYb.epb=aGb(579);DYb.$R=function $R(a){this.a=a};Gxb(580,1,q5b,DYb.$R);_._c=function _R(a){if(bYb.sFb(a.a)){AYb.BAb(this.a.g,(bYb.rFb(),eYb.TTb(false)));AYb.GS(this.a.n,0)}};aYb.fpb=aGb(580);DYb.aS=function aS(a){this.a=a};Gxb(581,1,q5b,DYb.aS);_._c=function bS(a){AYb.BAb(this.a.d,(bYb.rFb(),eYb.TTb(false)))};aYb.gpb=aGb(581);DYb.cS=function cS(a){var b;b=bYb.sFb(AYb.yAb(a.d));AYb.zAb(a.g,!b);AYb.zAb(a.c,!b);AYb.zAb(a.i,!b);AYb.zAb(a.b,!b);AYb.zAb(a.f,!b);AYb.zAb(a.e,!b&&gYb.Vk(a.q,a.a)==2&&gYb.Wk(a.q,a.a)!=0&&gYb.Wk(a.q,a.a)!=3);AYb.xS(a.n,!b);AYb.xS(a.o,!b&&KYb.Ecb(AYb.DN(a.n))!=1);AYb.xS(a.k,b);AYb.xS(a.j,b)};DYb.dS=function dS(a,b){return gYb.Cl(a.q,gYb.Nk(a.q,0,b))&&gYb.Cl(a.q,gYb.Nk(a.q,1,b))};DYb.eS=function eS(a,b){var c;KYb.Abb(AYb.DN(a.j));for(c=0;c<16;c++)AYb.DS(a.j,''+(b+c));return 16};DYb.fS=function fS(a){var b,c,d,e,f,g,h;f=gYb.Xk(a.q,a.a);d=gYb.Yk(a.q,a.a)==64||gYb.Ho(a.q,a.a)?4:gYb.Vk(a.q,a.a);((f&1)!=0||d==1)&&AYb.BAb(a.g,(bYb.rFb(),eYb.TTb(true)));((f&2)!=0||d==2)&&AYb.BAb(a.c,(bYb.rFb(),eYb.TTb(true)));((f&4)!=0||d==3)&&AYb.BAb(a.i,(bYb.rFb(),eYb.TTb(true)));((f&8)!=0||d==4)&&AYb.BAb(a.b,(bYb.rFb(),eYb.TTb(true)));((f&16)!=0||d==0)&&AYb.BAb(a.f,(bYb.rFb(),eYb.TTb(true)));(f&c_b)!=0&&AYb.BAb(a.e,(bYb.rFb(),eYb.TTb(true)));AYb.GS(a.n,0);h=f&384;b=f&I$b;h==128?AYb.GS(a.n,1):b==o$b?AYb.GS(a.n,4):h==256&&(b==0?AYb.GS(a.n,2):b==U_b&&AYb.GS(a.n,3));g=(f&q$b)>>17;AYb.GS(a.o,g==0?0:g-2);AYb.GS(a.k,0);AYb.GS(a.j,0);if((f&H$b)!=0){AYb.BAb(a.d,(bYb.rFb(),eYb.TTb(true)));e=(f&7680)>>9;c=(f&122880)>>13;AYb.GS(a.k,e);DYb.eS(a,e);AYb.GS(a.j,c)}DYb.cS(a)};DYb.gS=function gS(a){var b;if(DYb.dS(a,a.a)){for(b=0;b<a.q.r;b++)gYb.Cl(a.q,gYb.Nk(a.q,0,b))&&gYb.Cl(a.q,gYb.Nk(a.q,1,b))&&DYb.hS(a,b)}else{DYb.hS(a,a.a)}};DYb.hS=function hS(a,b){var c,d,e,f,g,h;g=0;if(bYb.sFb(AYb.yAb(a.d))){f=KYb.Ecb(AYb.DN(a.k));c=KYb.Ecb(AYb.DN(a.j));g|=f<<9;g|=c<<13;g&=-32}else{d=-1;if(bYb.sFb(AYb.yAb(a.g))){gYb.ym(a.q,b,1);d=1}else if(bYb.sFb(AYb.yAb(a.c))){gYb.ym(a.q,b,2);d=2}else if(bYb.sFb(AYb.yAb(a.i))){gYb.ym(a.q,b,4);d=3}else if(bYb.sFb(AYb.yAb(a.b))){gYb.Ho(a.q,b)||gYb.ym(a.q,b,64);d=4}else if(bYb.sFb(AYb.yAb(a.f))){gYb.ym(a.q,b,32);d=0}bYb.sFb(AYb.yAb(a.g))&&d!=1&&(g|=1);bYb.sFb(AYb.yAb(a.c))&&d!=2&&(g|=2);bYb.sFb(AYb.yAb(a.i))&&d!=3&&(g|=4);bYb.sFb(AYb.yAb(a.b))&&d!=4&&(g|=8);bYb.sFb(AYb.yAb(a.f))&&d!=0&&(g|=16);bYb.sFb(AYb.yAb(a.e))&&(g|=c_b);KYb.Ecb(AYb.DN(a.n))!=0&&(KYb.Ecb(AYb.DN(a.n))==1?gYb.Qo(a.q,b)||(g|=128):KYb.Ecb(AYb.DN(a.n))==2?gYb.Qo(a.q,b)||(g|=256):KYb.Ecb(AYb.DN(a.n))==3?gYb.Do(a.q,b)||(g|=4194560):KYb.Ecb(AYb.DN(a.n))==4&&(gYb.Do(a.q,b)||(g|=o$b)))}if(KYb.Ecb(AYb.DN(a.o))!=0){h=KYb.Ecb(AYb.DN(a.o))+2;e=gYb.Jn(a.q,b);h!=e&&(g|=h<<17)}gYb.xm(a.q,b,HZb,false);gYb.xm(a.q,b,g,true)};DYb.iS=function iS(a,b){a.u=b};DYb.jS=function jS(a,b){DYb.uR.call(this,gYb.Cl(a,a.D[0][b])&&gYb.Cl(a,a.D[1][b])?'Multiple Bond Properties':'Bond Properties');this.q=a;this.a=b};Gxb(313,234,Z4b,DYb.jS);_.Zc=function kS(a){var b,c,d,e,f,g;c=new AYb.CBb;e=new AYb.$Ab('and');f=new AYb.$Ab('atoms');b=new AYb.sAb(l5b);g=new AYb.sAb('OK');this.g=new AYb.EAb('Single');this.c=new AYb.EAb('Double');this.i=new AYb.EAb('Triple');this.b=new AYb.EAb('Delocalized');this.f=new AYb.EAb('Coordinate (0-order)');this.n=new DYb.IS;AYb.DS(this.n,p5b);AYb.DS(this.n,'is not in a ring');AYb.DS(this.n,'is any ring bond');AYb.DS(this.n,'is non-aromatic ring bond');AYb.DS(this.n,'is aromatic bond');this.o=new DYb.IS;AYb.DS(this.o,'any ring size');AYb.DS(this.o,'is in 3-membered ring');AYb.DS(this.o,'is in 4-membered ring');AYb.DS(this.o,'is in 5-membered ring');AYb.DS(this.o,'is in 6-membered ring');AYb.DS(this.o,'is in 7-membered ring');this.e=new AYb.EAb('Match Stereo Configuration');this.d=new AYb.EAb('Is atom bridge between');this.k=new DYb.IS;for(d=0;d<16;d++){AYb.DS(this.k,''+d)}this.j=new DYb.IS;DYb.eS(this,0);KYb.Tab(c.f,k5b,0);KYb.Hcb(KYb.Eab((yYb.ayb(),b.cb)),R4b,'75px');KYb.Hcb(KYb.Eab(g.cb),R4b,'75px');AYb.wBb(c,0,0,this.g);AYb.wBb(c,1,0,this.c);AYb.wBb(c,2,0,this.i);AYb.wBb(c,3,0,this.b);AYb.wBb(c,4,0,this.f);AYb.wBb(c,5,0,this.n);AYb.IBb(c.d,1,2);AYb.wBb(c,1,2,this.d);AYb.wBb(c,2,2,this.k);AYb.wBb(c,2,3,e);AYb.wBb(c,2,4,this.j);AYb.wBb(c,2,5,f);AYb.IBb(c.d,5,2);AYb.wBb(c,5,2,this.o);AYb.IBb(c.d,6,0);AYb.wBb(c,6,0,this.e);AYb.wBb(c,7,4,b);AYb.wBb(c,7,5,g);KYb.Hcb(KYb.Eab(c.cb),R4b,'350px');KYb.Hcb(KYb.Eab(c.cb),S4b,'100px');AYb.yO(this.I,c);AYb.LO(this);AYb.SO(this,'350px');AYb.OO(this,'100px');AYb.ZN(g,new DYb.qS(this),(MYb.zfb(),MYb.zfb(),MYb.yfb));AYb.ZN(b,new DYb.sS(this),(null,MYb.yfb));AYb.ZN(this.k,new DYb.mS(this),(null,MYb.yfb));AYb.ZN(this.d,new DYb.oS(this),(null,MYb.yfb))};_.$c=function lS(){AYb.zAb(this.e,(gYb.Xk(this.q,this.a)&c_b)!=0);gYb.iu(this.q,7);DYb.fS(this)};_.a=0;_.p=0;aYb.mpb=aGb(313);DYb.mS=function mS(a){this.a=a};Gxb(582,1,M4b,DYb.mS);_.rc=function nS(a){var b,c,d;d=KYb.Ecb(AYb.DN(this.a.k));if(this.a.p!=d){c=this.a.p+KYb.Ecb(AYb.DN(this.a.j));b=DYb.eS(this.a,d);c<d?AYb.GS(this.a.j,0):c<d+b?AYb.GS(this.a.j,c-d):AYb.GS(this.a.j,b-1);this.a.p=d}};aYb.ipb=aGb(582);DYb.oS=function oS(a){this.a=a};Gxb(583,1,M4b,DYb.oS);_.rc=function pS(a){DYb.cS(this.a)};aYb.jpb=aGb(583);DYb.qS=function qS(a){this.a=a};
|
|
121
121
|
Gxb(584,1,M4b,DYb.qS);_.rc=function rS(a){DYb.gS(this.a);DYb.qR(this.a)};aYb.kpb=aGb(584);DYb.sS=function sS(a){this.a=a};Gxb(585,1,M4b,DYb.sS);_.rc=function tS(a){DYb.oR(this.a)};aYb.lpb=aGb(585);AYb.vS=function vS(){AYb.vS=Ixb;AYb.uS=(WYb.dEb(),WYb.dEb(),WYb.cEb)};AYb.wS=function wS(a){var b;AYb.aO(a);b=a.ad();-1==b&&a.bd(0)};AYb.xS=function xS(a,b){KYb.Sab((yYb.ayb(),a.cb),r5b,!b)};AYb.yS=function yS(a){AYb.uS.Id((yYb.ayb(),a.cb))};AYb.zS=function zS(a){AYb.JN(this,(yYb.ayb(),a))};Gxb(218,34,Y4b);_.ad=function AS(){return KYb.Ubb((yYb.ayb(),this.cb))};_.yc=function BS(){AYb.wS(this)};_.bd=function CS(a){KYb.Vab((yYb.ayb(),this.cb),a)};aYb.etb=aGb(218);AYb.DS=function DS(a,b){AYb.FS(a,b,b,-1)};AYb.ES=function ES(a){return yYb.ayb(),a.cb};AYb.FS=function FS(a,b,c,d){var e,f,g,h;h=(yYb.ayb(),a.cb);g=KYb.fbb(KYb.ocb(),'option');KYb.Ccb(g,b);KYb.Mab(g,'bidiwrapped');KYb.Dcb(g,c);f=KYb.Bbb(h);(d<0||d>f)&&(d=f);if(d==f){KYb.zbb(h,g,null)}else{e=KYb.Acb(KYb.Cbb(h),d);KYb.zbb(h,g,e)}};AYb.GS=function GS(a,b){KYb.Fcb((yYb.ayb(),a.cb),b)};AYb.HS=function HS(){AYb.zS.call(this,KYb.fbb(KYb.ocb(),'select'));KYb.Pab((yYb.ayb(),this.cb),'gwt-ListBox')};Gxb(594,218,Y4b);aYb.vtb=aGb(594);DYb.IS=function IS(){AYb.vS();AYb.HS.call(this);KYb.Gcb((yYb.ayb(),this.cb),1);KYb.Pab(this.cb,'gwt-ComboBox')};Gxb(83,594,Y4b,DYb.IS);aYb.npb=aGb(83);DYb.JS=function JS(a,b,c,d){this.a=a;this.c=b;this.b=c;this.d=d};Gxb(571,1,{},DYb.JS);_.Yc=function KS(a,b){AYb.PO(this.a,this.c+((KYb.Zab(KYb.Iab(this.b))-a)/2|0),$wnd.Math.max(this.d,this.d+((KYb.Zab(KYb.Hab(this.b))-b)/2|0)))};_.c=0;_.d=0;aYb.opb=aGb(571);EYb.LS=function LS(){EYb.LS=Ixb;gYb.Qc();gkb(Ujb(aYb.qpb,1),sZb,87,0,[(JYb.O8('BLACK'),new EYb._S),(JYb.O8('BLUE'),new EYb._S),(JYb.O8('RED'),new EYb._S),(JYb.O8('GREEN'),new EYb._S),(JYb.O8('MAGENTA'),new EYb._S),(JYb.O8('ORANGE'),new EYb._S),(JYb.O8('rgb(0,160,0)'),new EYb._S),(JYb.O8('rgb(160,0,0)'),new EYb._S)])};EYb.MS=function MS(a){a.a=null;a.b=JYb.O8('BLACK');a.d=8;a.c=a.d+s5b};EYb.NS=function NS(a,b){!!b&&(a.a=b);gYb.Jd(a)};EYb.OS=function OS(a){EYb.LS();EYb.PS.call(this,a,0)};EYb.PS=function PS(a,b){EYb.LS();gYb.Td.call(this,a,b);EYb.MS(this)};Gxb(100,144,{144:1},EYb.OS,EYb.PS);_.mb=function QS(a){JYb.P7(this.a);JYb.g8(this.a,this.b);JYb.Z7(this.a,a.a,a.c);JYb.X7(this.a,a.b,a.d);JYb.j8(this.a)};_.nb=function RS(a){JYb.P7(this.a);JYb.g8(this.a,this.b);JYb.d8(this.a,(JYb.o8(),JYb.m8).a);JYb.Z7(this.a,a.a,a.c);JYb.X7(this.a,a.b,a.d);JYb.j8(this.a)};_.ob=function SS(a){var b;JYb.g8(this.a,this.b);JYb.b8(this.a,this.b);JYb.P7(this.a);JYb.Z7(this.a,a.b[0],a.c[0]);for(b=1;b<a.a;b++){JYb.X7(this.a,a.b[b],a.c[b])}JYb.R7(this.a);JYb.U7(this.a)};_.pb=function 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JZ(a){return gYb.wk(this.a,a)};_.getAtomLabel=function KZ(a){return gYb.xk(this.a,a)};_.getAtomList=function LZ(a){return gYb.yk(this.a,a)};_.getAtomListString=function MZ(a){return gYb.zk(this.a,a)};_.getAtomMapNo=function NZ(a){return gYb.Ak(this.a,a)};_.getAtomMass=function OZ(a){return gYb.Bk(this.a,a)};_.getAtomParity=function PZ(a){return gYb.Ck(this.a,a)};_.getAtomPi=function QZ(a){return gYb.Bn(this.a,a)};_.getAtomPreferredStereoBond=function RZ(a){return gYb.Cn(this.a,a)};_.getAtomRadical=function SZ(a){return gYb.Ek(this.a,a)};_.getAtomRingBondCount=function TZ(a){return gYb.Dn(this.a,a)};_.getAtomRingCount=function UZ(a,b){return gYb.En(this.a,a,b)};_.getAtomRingSize=function VZ(a){return gYb.Fn(this.a,a)};_.getAtomX=function WZ(a){return gYb.Fk(this.a,a)};_.getAtomY=function XZ(a){return gYb.Gk(this.a,a)};_.getAtomZ=function YZ(a){return gYb.Hk(this.a,a)};_.getAtomicNo=function ZZ(a){return gYb.Ik(this.a,a)};_.getAtoms=function _Z(){return this.a.f};_.getAverageBondLength=function a$(a){return gYb.Gn(this.a,a)};_.getAverageTopologicalAtomDistance=function b$(){return gYb.Hn(this.a)};_.getBond=function c$(a,b){return gYb.In(this.a,a,b)};_.getBondAngle=function d$(a,b){return gYb.Mk(this.a,a,b)};_.getBondAtom=function e$(a,b){return gYb.Nk(this.a,a,b)};_.getBondBridgeMaxSize=function f$(a){return gYb.Ok(this.a,a)};_.getBondBridgeMinSize=function g$(a){return gYb.Pk(this.a,a)};_.getBondCIPParity=function h$(a){return gYb.Qk(this.a,a)};_.getBondESRGroup=function i$(a){return gYb.Rk(this.a,a)};_.getBondESRType=function j$(a){return gYb.Sk(this.a,a)};_.getBondLength=function k$(a){return gYb.Tk(this.a,a)};_.getBondOrder=function l$(a){return gYb.Vk(this.a,a)};_.getBondParity=function m$(a){return gYb.Wk(this.a,a)};_.getBondPreferredStereoBond=function n$(a){return gYb.Yo(this.a,a)};_.getBondQueryFeatures=function o$(a){return gYb.Xk(this.a,a)};_.getBondRingSize=function p$(a){return gYb.Jn(this.a,a)};_.getBondType=function q$(a){return gYb.Yk(this.a,a)};_.getBondTypeSimple=function r$(a){return gYb.Zk(this.a,a)};_.getBonds=function s$(){return this.a.g};_.getBounds=function t$(){var a;a=gYb.$k(this.a,FYb.oY);if(!a)return null;return FYb.rY(a.c,a.d,a.b,a.a)};_.getCanonizedIDCode=function u$(a){var b;b=new gYb.ig(this.a,a);return gYb.Nf(b)};_.getChiralText=function v$(){return gYb.lu(this.a)};_.getChirality=function w$(){return this.a.I};_.getCompactCopy=function x$(){return new FYb.uY(gYb.mu(this.a))};_.getConnAtom=function y$(a,b){return gYb.Kn(this.a,a,b)};_.getConnAtoms=function z$(a){return gYb.Ln(this.a,a)};_.getConnBond=function A$(a,b){return gYb.Mn(this.a,a,b)};_.getConnBondOrder=function B$(a,b){return gYb.Nn(this.a,a,b)};_.getDefaultMaxValenceUncharged=function D$(a){return gYb._k(this.a,a)};_.getDiastereotopicAtomIDs=function E$(){return jYb.lx(this.a)};_.getElectronValenceCorrection=function F$(a,b){return gYb.al(this.a,a,b)};_.getExcludedNeighbourCount=function G$(a){return gYb.On(this.a,a)};_.getExplicitHydrogens=function H$(a){return gYb.Pn(this.a,a)};_.getFinalRanks=function I$(a){var b;b=new gYb.ig(this.a,a);return b.d};_.getFisherProjectionParity=function J$(a,b,c,d){return gYb.Rn(this.a,a,b,c,d)};_.getFragmentAtoms=function K$(a,b){return gYb.Sn(this.a,a,b)};_.getFragmentNumbers=function L$(a,b,c){return gYb.Un(this.a,a,b,c)};_.getFragments=function M$(){var a,b,c;a=gYb.ou(this.a);c=$jb(aYb.ypb,n4b,50,a.length,0,1);for(b=0;b<a.length;b++){c[b]=new FYb.uY(a[b])}return c};_.getFreeValence=function N$(a){return gYb.Wn(this.a,a)};_.getHandleHydrogenMap=function O$(){return gYb.Yn(this.a)};_.getHelperArrayStatus=function P$(){return this.a.T};_.getHoseCodes=function Q$(a){a=a||{};var b=(typeof a.maxSphereSize===v5b?5:a.maxSphereSize)|0;var c=(typeof a.type===v5b?0:a.type)|0;return jYb.nx(this.a,b,c)};_.getIDCode=function R$(){var a;a=gYb.qu(this.a);a==null&&(a=gYb.Nf(new gYb.hg(this.a)));return a};_.getIDCodeAndCoordinates=function S$(){return {idCode:this.getIDCode(),coordinates:this.getIDCoordinates()}};_.getIDCoordinates=function T$(){var a;a=gYb.ru(this.a);a==null&&(a=gYb.Kf(new gYb.hg(this.a)));return a};_.getImplicitHigherValence=function U$(a,b){return gYb.Zn(this.a,a,b)};_.getImplicitHydrogens=function V$(a){return gYb.$n(this.a,a)};_.getIndex=function W$(){return gYb.Ns(FYb.K3(FYb.pY),this.a)};_.getLowestFreeValence=function X$(a){return gYb._n(this.a,a)};_.getMaxAtoms=function Y$(){return this.a.M};_.getMaxBonds=function Z$(){return this.a.N};_.getMaxValence=function $$(a){return gYb.cl(this.a,a)};_.getMaxValenceUncharged=function _$(a){return gYb.dl(this.a,a)};_.getMetalBondedConnAtoms=function a_(a){return gYb.bo(this.a,a)};_.getMolecularFormula=function b_(){return new FYb.E3(this.a)};_.getMoleculeColor=function c_(){return this.a.O};_.getMolweight=function d_(){return gYb.co(this.a)};_.getName=function e_(){return this.a.P};_.getNonHydrogenNeighbourCount=function f_(a){return gYb.eo(this.a,a)};_.getNumberOfHydrogens=function g_(){return jYb.Ex(this.a)};_.getOCL=function h_(){return $wnd.OCL};_.getOccupiedValence=function i_(a){return gYb.fo(this.a,a)};_.getPath=function j_(a,b,c,d,e){return gYb.ho(this.a,a,b,c,d,null,e)};_.getPathBonds=function k_(a,b,c){gYb.io(this.a,a,b,c)};_.getPathLength=function l_(a,b){return gYb.jo(this.a,a,b)};_.getRingSet=function m_(){return new FYb.y2(gYb.no(this.a))};_.getRotatableBondCount=function n_(){return gYb.oo(this.a)};_.gd=function o_(a,b,c,d,e,f,g){var h,i,j,k,l,m,n,o,p,q,r;j=true;for(k=0;k<this.a.q-1;k++){if(gYb.Fk(this.a,k)!=gYb.Fk(this.a,k+1)||gYb.Gk(this.a,k)!=gYb.Gk(this.a,k+1)){j=false;break}}m=j?gYb.mu(this.a):this.a;j&&kYb.ay(new kYb.ty(0),m);l=FYb.M3(g);i=new gYb.et(m,l,f);i.J=c;gYb.Sd(i,new tYb.JG(0,0,a,b),wZb);h=i.w;gYb.Jd(i);r=gYb.ct(i);if(d){o=uxb(bxb($wnd.Math.round(h.b+e*2)));n=uxb(bxb($wnd.Math.round(h.a+e*2)));p=uxb(bxb($wnd.Math.round(h.c-e)));q=uxb(bxb($wnd.Math.round(h.d-e)));return bYb.UHb(r,'width="\\d+px" height="\\d+px" viewBox="0 0 \\d+ \\d+"','width="'+o+'px" height="'+n+'px" viewBox="'+p+' '+q+' '+o+' '+n+'"')}else{return r}};_.getStereoBond=function p_(a){return gYb.ro(this.a,a)};_.getStereoCenterCount=function q_(){return gYb.su(this.a)};_.getStereoProblem=function r_(a){return gYb.fl(this.a,a)};_.getSubstituent=function s_(a,b,c,d,e){return gYb.to(this.a,a,b,c,d.a,e)};_.getSubstituentSize=function t_(a,b){return gYb.uo(this.a,a,b)};_.getSymmetryRank=function u_(a){return gYb.tu(this.a,a)};_.getZNeighbour=function v_(a,b){return gYb.vo(this.a,a,b)};_.invalidateHelperArrays=function w_(a){gYb.il(this.a,a)};_.inventCoordinates=function x_(){var a;a=new kYb.sy;a.g=new hYb.bRb(0);kYb.ay(a,this.a);gYb.gp(this.a)};_.is3D=function y_(){return gYb.jl(this.a)};_.isAlkaliMetal=function z_(a){return gYb.zo(this.a,a)};_.isAllylicAtom=function A_(a){return gYb.Ao(this.a,a)};_.isAmideTypeBond=function B_(a){return gYb.Bo(this.a,a)};_.isAromaticAtom=function C_(a){return gYb.Co(this.a,a)};_.isAromaticBond=function D_(a){return gYb.Do(this.a,a)};_.isAtomConfigurationUnknown=function E_(a){return gYb.kl(this.a,a)};_.isAtomMarkedForDeletion=function F_(a){return gYb.ll(this.a,a)};_.isAtomParityPseudo=function G_(a){return gYb.ml(this.a,a)};_.isAtomStereoCenter=function H_(a){return gYb.nl(this.a,a)};_.isAutoMappedAtom=function K_(a){return gYb.ol(this.a,a)};_.isBINAPChiralityBond=function L_(a){return gYb.Eo(this.a,a)};_.isBondBackgroundHilited=function M_(a){return gYb.pl(this.a,a)};_.isBondBridge=function N_(a){return gYb.ql(this.a,a)};_.isBondForegroundHilited=function O_(a){return gYb.rl(this.a,a)};_.isBondMarkedForDeletion=function P_(a){return gYb.sl(this.a,a)};_.isBondParityPseudo=function Q_(a){return gYb.tl(this.a,a)};_.isBondParityUnknownOrNone=function R_(a){return gYb.ul(this.a,a)};_.isChalcogene=function S_(a){return gYb.Go(this.a,a)};_.isDelocalizedBond=function T_(a){return gYb.Ho(this.a,a)};_.isEarthAlkaliMetal=function U_(a){return gYb.Io(this.a,a)};_.isElectronegative=function V_(a){return gYb.vl(this.a,a)};_.isElectropositive=function W_(a){return gYb.wl(this.a,a)};_.isFlatNitrogen=function X_(a){return gYb.Jo(this.a,a,true)};_.isFragment=function Y_(){return this.a.K};_.isHalogene=function Z_(a){return gYb.Ko(this.a,a)};_.isMarkedAtom=function $_(a){return gYb.xl(this.a,a)};_.isMetalAtom=function __(a){return gYb.yl(this.a,a)};_.isNaturalAbundance=function a0(a){return gYb.zl(this.a,a)};_.isNitrogenFamily=function b0(a){return gYb.Lo(this.a,a)};_.isOrganicAtom=function c0(a){return gYb.Al(this.a,a)};_.isPseudoRotatableBond=function d0(a){return gYb.Mo(this.a,a)};_.isPurelyOrganic=function e0(){return gYb.Bl(this.a)};_.isRingAtom=function f0(a){return gYb.Po(this.a,a)};_.isRingBond=function g0(a){return gYb.Qo(this.a,a)};
|
|
122
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-
_.isSelectedAtom=function h0(a){return gYb.Cl(this.a,a)};_.isSelectedBond=function i0(a){return gYb.Dl(this.a,a)};_.isSimpleHydrogen=function j0(a){return gYb.Ro(this.a,a)};_.isSmallRingAtom=function k0(a){return gYb.So(this.a,a)};_.isSmallRingBond=function l0(a){return gYb.To(this.a,a)};_.isStabilizedAtom=function m0(a){return gYb.Uo(this.a,a)};_.isStereoBond=function n0(a){return gYb.El(this.a,a)};_.markAtomForDeletion=function o0(a){gYb.Hl(this.a,a)};_.markBondForDeletion=function p0(a){gYb.Il(this.a,a)};_.normalizeAmbiguousBonds=function q0(){return gYb.Vo(this.a)};_.removeAtomColors=function r0(){gYb.Ll(this.a)};_.removeAtomCustomLabels=function s0(){this.a.t=null};_.removeAtomMarkers=function t0(){gYb.Ml(this.a)};_.removeAtomSelection=function u0(){gYb.Nl(this.a)};_.removeBondHiliting=function v0(){gYb.Ol(this.a)};_.removeExplicitHydrogens=function w0(a){gYb.$o(this.a,true)};_.removeQueryFeatures=function x0(){return gYb.Ql(this.a)};_.renumberESRGroups=function y0(a){return gYb.Rl(this.a,a)};_.scaleCoords=function z0(a){gYb.Sl(this.a,a)};_.setAllAtoms=function A0(a){gYb.Tl(this.a,a)};_.setAllBonds=function B0(a){gYb.Ul(this.a,a)};_.setAssignParitiesToNitrogen=function C0(a){gYb.uu(this.a,a)};_.setAtomAbnormalValence=function D0(a,b){gYb.Vl(this.a,a,b)};_.setAtomCIPParity=function E0(a,b){gYb.Wl(this.a,a,b)};_.setAtomCharge=function F0(a,b){gYb.Xl(this.a,a,b)};_.setAtomColor=function G0(a,b){gYb.Yl(this.a,a,b)};_.setAtomConfigurationUnknown=function H0(a,b){gYb.Zl(this.a,a,b)};_.setAtomCustomLabel=function I0(a,b){gYb.$l(this.a,a,b)};_.setAtomESR=function J0(a,b,c){gYb.am(this.a,a,b,c)};_.setAtomList=function K0(a,b,c){gYb.cm(this.a,a,b,c)};_.setAtomMapNo=function L0(a,b,c){gYb.dm(this.a,a,b,c)};_.setAtomMarker=function M0(a,b){gYb.em(this.a,a,b)};_.setAtomMass=function N0(a,b){gYb.fm(this.a,a,b)};_.setAtomParity=function O0(a,b,c){gYb.gm(this.a,a,b,c)};_.setAtomRadical=function P0(a,b){gYb.im(this.a,a,b)};_.setAtomSelection=function 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h1(a){gYb.Cm(this.a,a)};_.setMaxAtoms=function i1(a){gYb.Dm(this.a,a)};_.setMaxBonds=function j1(a){gYb.Em(this.a,a)};_.setMoleculeColor=function k1(a){gYb.Fm(this.a,a)};_.setName=function l1(a){gYb.Gm(this.a,a)};_.setParitiesValid=function m1(a){gYb.dp(this.a,a)};_.setStereoBondFromAtomParity=function n1(a){gYb.ep(this.a,a)};_.setStereoBondFromBondParity=function o1(a){gYb.fp(this.a,a)};_.setStereoBondsFromParity=function p1(){gYb.gp(this.a)};_.setToRacemate=function q1(){this.a.L=true};_.setUnknownParitiesToExplicitlyUnknown=function r1(){gYb.vu(this.a)};_.shareSameFragment=function s1(a,b){return gYb.jo(this.a,a,b)!=-1};_.stripIsotopInfo=function t1(){return gYb.Jm(this.a)};_.stripSmallFragments=function u1(a){return gYb.hp(this.a,a)};_.stripStereoInformation=function v1(){gYb.wu(this.a)};_.suggestBondType=function w1(a,b){return gYb.Km(this.a,a,b)};_.supportsImplicitHydrogen=function x1(a){return gYb.ip(this.a,a)};_.swapAtoms=function 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(h!=0||i!=0)&&(k=true)}return k};_.Rc=function y5(a){var b,c,d;c=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));b=this.n.p;d=false;this.k=c;this.e=CYb.BP(b,c);if(this.e!=-1){if(gYb.wn(b,this.e)==8){return false}this.k=new tYb.AG(gYb.Fk(b,this.e),gYb.Gk(b,this.e));d=true;this.d=0;this.b=null;this.c=null;this.a=null}else{this.k=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));d=true;this.d=0;this.b=null;this.c=null;this.a=null}return d};_.Tc=function z5(a){var b,c,d,e,f;e=false;wYb.$J(this.n);f=new tYb.AG(a._b(),a.ac());d=this.n.p;if(this.d==0){d=wYb.NJ(this.n,f,false);if(d){b=this.n.s;b!=-1&&CYb.t5(this,d,b)}}else if(this.d>0){this.e==-1&&(this.e=gYb.Lj(d,this.k.a,this.k.b,0));this.a[0]==-1&&(this.a[0]=gYb.Lj(d,this.b[0],this.c[0],0));this.a[0]!=-1&&gYb.Nj(d,this.e,this.a[0]);(this.n.o&4)!=0&&wYb.XJ(this.n,true)}if(this.d>1){for(c=1;c<this.d;c++){this.a[c]==-1&&(this.a[c]=gYb.Lj(d,this.b[c],this.c[c],0));this.a[c]!=-1&&gYb.Nj(d,this.a[c-1],this.a[c])}(this.n.o&4)!=0&&wYb.XJ(this.n,true)}wYb.mK(this.n,-1);e=true;this.i=false;return e};_.Uc=function A5(a){var b,c;b=this.n.p;if(b){if(this.i){c=this.n.s;CYb.u5(this,a,c!=-1?new tYb.AG(b.J[c].a,b.J[c].b):this.k)}else{CYb.TP(this,a)}}return false};_.a=null;_.b=null;_.c=null;_.d=0;_.e=-1;aYb.eqb=aGb(303);CYb.B5=function B5(a){};CYb.C5=function C5(a){var b,c;for(c=new hYb.zOb(a.n.j);c.a<c.c.a.length;){b=hYb.yOb(c);b.b=false}};CYb.D5=function D5(a){var b;for(b=0;b<a.q;b++){a.u[b]&=-513}};CYb.E5=function E5(a,b,c,d,e,f){EYb.cT(a,b,c,b+d,c,f);EYb.cT(a,b,c,b,c+e,f);EYb.cT(a,b,c+e,b+d,c+e,f);EYb.cT(a,b+d,c+e,b+d,c,f)};CYb.F5=function F5(a){var b,c,d,e,f,g,h,i,j,k,l;i=a.n.p;k=i.q;l=i.r;e=$jb(aYb.tlb,GZb,6,i.q,15,1);g=gYb.Rl(i,1);h=gYb.Rl(i,2);for(c=0;c<k;c++){if((i.u[c]&512)!=0){j=i.q;e[c]=j;gYb.bk(i,i,c,g,h)}}for(f=0;f<l;f++){(i.u[i.D[0][f]]&i.u[i.D[1][f]]&512)!=0&&gYb.ck(i,i,f,g,h,e[i.D[0][f]],e[i.D[1][f]],false)}for(d=0;d<k;d++){i.u[d]&=-513}for(b=k;b<i.q;b++){i.w[b]=0}};CYb.G5=function G5(a,b){var c,d,e,f;e=$wnd.Math.min(a.a,b.a);f=$wnd.Math.min(a.b,b.b);d=$wnd.Math.abs(a.a-b.a);c=$wnd.Math.abs(a.b-b.b);return new tYb.JG(e,f,d,c)};CYb.H5=function H5(a,b,c,d){var e,f;f=false;e=a.n.p;if(e){if(!!e&&a.a!=-1||d){CYb.S5(e,b,c);f=true}else if(!!e&&a.b!=-1||d){CYb.T5(a,e,b,c);f=true}}return f};CYb.I5=function I5(a){var b;for(b=new hYb.zOb(a.n.j);b.a<b.c.a.length;){hYb.yOb(b)}return false};CYb.J5=function J5(a,b){var c,d;for(c=0;c<a.q;c++){d=tYb.EG(b,a.J[c].a,a.J[c].b);d?(a.u[c]|=512):(a.u[c]&=-513)}};CYb.K5=function K5(a,b){var c,d,e;for(d=new hYb.zOb(a.n.j);d.a<d.c.a.length;){c=hYb.yOb(d);c.b=false;e=c.a;tYb.EG(b,e.c+e.b/2,e.d+e.a/2)&&(c.b=true)}};
|
|
122
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+
_.isSelectedAtom=function h0(a){return gYb.Cl(this.a,a)};_.isSelectedBond=function i0(a){return gYb.Dl(this.a,a)};_.isSimpleHydrogen=function j0(a){return gYb.Ro(this.a,a)};_.isSmallRingAtom=function k0(a){return gYb.So(this.a,a)};_.isSmallRingBond=function l0(a){return gYb.To(this.a,a)};_.isStabilizedAtom=function m0(a){return gYb.Uo(this.a,a)};_.isStereoBond=function n0(a){return gYb.El(this.a,a)};_.markAtomForDeletion=function o0(a){gYb.Hl(this.a,a)};_.markBondForDeletion=function p0(a){gYb.Il(this.a,a)};_.normalizeAmbiguousBonds=function q0(){return gYb.Vo(this.a)};_.removeAtomColors=function r0(){gYb.Ll(this.a)};_.removeAtomCustomLabels=function s0(){this.a.t=null};_.removeAtomMarkers=function t0(){gYb.Ml(this.a)};_.removeAtomSelection=function u0(){gYb.Nl(this.a)};_.removeBondHiliting=function v0(){gYb.Ol(this.a)};_.removeExplicitHydrogens=function w0(a){gYb.$o(this.a,true)};_.removeQueryFeatures=function x0(){return gYb.Ql(this.a)};_.renumberESRGroups=function y0(a){return 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(h!=0||i!=0)&&(k=true)}return k};_.Rc=function y5(a){var b,c,d;c=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));b=this.n.p;d=false;this.k=c;this.e=CYb.BP(b,c);if(this.e!=-1){if(gYb.wn(b,this.e)==8){return false}this.k=new tYb.AG(gYb.Fk(b,this.e),gYb.Gk(b,this.e));d=true;this.d=0;this.b=null;this.c=null;this.a=null}else{this.k=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));d=true;this.d=0;this.b=null;this.c=null;this.a=null}return d};_.Tc=function z5(a){var b,c,d,e,f;e=false;wYb.$J(this.n);f=new tYb.AG(a._b(),a.ac());d=this.n.p;if(this.d==0){d=wYb.NJ(this.n,f,false);if(d){b=this.n.s;b!=-1&&CYb.t5(this,d,b)}}else if(this.d>0){this.e==-1&&(this.e=gYb.Lj(d,this.k.a,this.k.b,0));this.a[0]==-1&&(this.a[0]=gYb.Lj(d,this.b[0],this.c[0],0));this.a[0]!=-1&&gYb.Nj(d,this.e,this.a[0]);(this.n.o&4)!=0&&wYb.XJ(this.n,true)}if(this.d>1){for(c=1;c<this.d;c++){this.a[c]==-1&&(this.a[c]=gYb.Lj(d,this.b[c],this.c[c],0));this.a[c]!=-1&&gYb.Nj(d,this.a[c-1],this.a[c])}(this.n.o&4)!=0&&wYb.XJ(this.n,true)}wYb.mK(this.n,-1);e=true;this.i=false;return e};_.Uc=function A5(a){var b,c;b=this.n.p;if(b){if(this.i){c=this.n.s;CYb.u5(this,a,c!=-1?new tYb.AG(b.J[c].a,b.J[c].b):this.k)}else{CYb.TP(this,a)}}return false};_.a=null;_.b=null;_.c=null;_.d=0;_.e=-1;aYb.eqb=aGb(303);CYb.B5=function B5(a){};CYb.C5=function C5(a){var b,c;for(c=new hYb.zOb(a.n.j);c.a<c.c.a.length;){b=hYb.yOb(c);b.b=false}};CYb.D5=function D5(a){var b;for(b=0;b<a.q;b++){a.u[b]&=-513}};CYb.E5=function E5(a,b,c,d,e,f){EYb.cT(a,b,c,b+d,c,f);EYb.cT(a,b,c,b,c+e,f);EYb.cT(a,b,c+e,b+d,c+e,f);EYb.cT(a,b+d,c+e,b+d,c,f)};CYb.F5=function F5(a){var b,c,d,e,f,g,h,i,j,k,l;i=a.n.p;k=i.q;l=i.r;e=$jb(aYb.tlb,GZb,6,i.q,15,1);g=gYb.Rl(i,1);h=gYb.Rl(i,2);for(c=0;c<k;c++){if((i.u[c]&512)!=0){j=i.q;e[c]=j;gYb.bk(i,i,c,g,h)}}for(f=0;f<l;f++){(i.u[i.D[0][f]]&i.u[i.D[1][f]]&512)!=0&&gYb.ck(i,i,f,g,h,e[i.D[0][f]],e[i.D[1][f]],false)}for(d=0;d<k;d++){i.u[d]&=-513}for(b=k;b<i.q;b++){i.w[b]=0}};CYb.G5=function G5(a,b){var c,d,e,f;e=$wnd.Math.min(a.a,b.a);f=$wnd.Math.min(a.b,b.b);d=$wnd.Math.abs(a.a-b.a);c=$wnd.Math.abs(a.b-b.b);return new tYb.JG(e,f,d,c)};CYb.H5=function H5(a,b,c,d){var e,f;f=false;e=a.n.p;if(e){if(!!e&&a.a!=-1||d){CYb.S5(e,b,c);f=true}else if(!!e&&a.b!=-1||d){CYb.T5(a,e,b,c);f=true}}return f};CYb.I5=function I5(a){var b;for(b=new hYb.zOb(a.n.j);b.a<b.c.a.length;){hYb.yOb(b)}return false};CYb.J5=function J5(a,b){var c,d;for(c=0;c<a.q;c++){d=tYb.EG(b,a.J[c].a,a.J[c].b);d?(a.u[c]|=512):(a.u[c]&=-513)}};CYb.K5=function K5(a,b){var c,d,e;for(d=new hYb.zOb(a.n.j);d.a<d.c.a.length;){c=hYb.yOb(d);c.b=false;e=c.a;tYb.EG(b,e.c+e.b/2,e.d+e.a/2)&&(c.b=true)}};
|
|
123
123
|
CYb.L5=function L5(a){var b,c,d,e,f,g,h;g=a.n.p;for(e=0;e<g.q;e++){f=zYb.a4(a.e,g.J[e].a,g.J[e].b);f?(g.u[e]|=512):(g.u[e]&=-513)}d=a.n.j;for(c=new hYb.zOb(d);c.a<c.c.a.length;){b=hYb.yOb(c);h=b.a;zYb.a4(a.e,h.c+h.b/2,h.d+h.a/2)&&(b.b=true)}};CYb.M5=function M5(a,b){var c;c=false;if(a.f){CYb.O5(a,null);c=true}else{CYb.N5(a,b)&&(c=true)}return c};CYb.N5=function N5(a,b){var c;if(a.e.a.a.length>1&&$wnd.Math.abs(b.a-zYb.b4(a.e,a.e.a.a.length-1).a)<10&&$wnd.Math.abs(b.b-zYb.b4(a.e,a.e.a.a.length-1).b)<10){return false}if(!a.k){throw Qwb(new bYb._z('NUll DOWN Point!'))}zYb.d4(a.e,a.k);zYb.$3(a.e,b);zYb.$3(a.e,a.k);c=a.n.p;CYb.D5(c);CYb.C5(a);CYb.L5(a);return true};CYb.O5=function O5(a,b){var c,d,e,f;e=CYb.G5(a.k,a.j);f=false;if(b){CYb.J5(b,e);f=true}else{d=a.n.p;CYb.D5(d);c=zYb.S3(d);!!c&&c.c<e.c+e.b&&c.d<e.d+e.a&&e.c<c.c+c.b&&e.d<c.d+c.a&&CYb.O5(a,d)}f||CYb.K5(a,e)};CYb.P5=function P5(a,b){var c,d;d=a.n.p;if(d){c=new DYb.RR(d,b);return DYb.mR(c)==0}return false};CYb.Q5=function Q5(a,b){var c,d;d=a.n.p;if(d){c=new DYb.jS(d,b);return DYb.mR(c)==0}return false};CYb.R5=function R5(a,b){var c,d,e,f,g,h;h=false;f=a.n.u;e=a.n.j;wYb.oK(a.n,null);for(d=new hYb.zOb(e);d.a<d.c.a.length;){c=hYb.yOb(d);if(tYb.EG(c.a,b.a,b.b)){wYb.oK(a.n,c);h=true;break}}g=h||!!f||CYb.VP(a,b);return g};CYb.S5=function S5(a,b,c){var d;for(d=0;d<a.q;d++){(a.u[d]&512)!=0&&(gYb.lm(a,d,a.J[d].a-b),gYb.mm(a,d,a.J[d].b-c))}};CYb.T5=function T5(a,b,c,d){gYb.Nk(b,0,a.b);gYb.Nk(b,1,a.b);CYb.S5(b,c,d)};CYb.U5=function U5(a){CYb.WP.call(this,a);CYb.B5(this);this.e=new zYb.e4};Gxb(297,148,e5b,CYb.U5);_.Lc=function V5(){var a,b,c;a=this.n.s;b=this.n.t;c=this.n.p;if(this.g&&this.f)return 53;if(this.g)return 51;if(this.f)return 52;if(a!=-1&&(c.u[a]&512)!=0)return this.g?48:47;if(b!=-1&&(c.u[c.D[0][b]]&c.u[c.D[1][b]]&512)!=0)return this.g?48:47;if(a!=-1||b!=-1)return 0;return 50};_.Pc=function W5(a){var b,c,d,e,f,g,h,i,j;i=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));h=wYb.NJ(this.n,i,true);if(h){b=gYb.nk(h,i.a,i.b);c=gYb.ok(h,i.a,i.b);f=KYb.lbb(a.a.a);if(h.K){if(b!=-1){return CYb.P5(this,b)}else if(c!=-1){return CYb.Q5(this,c)}}else{j=-1;b!=-1?(j=b):c!=-1&&(j=h.D[0][c]);if(j!=-1){if(!f){g=this.n.p;CYb.D5(g);if((this.n.o&4)!=0){wYb.eK(this.n,j)}else{for(e=0;e<h.q;e++){h.u[e]|=512}}}return true}}}else{d=this.n.u;if(d){if(KYb.lbb(a.a.a)){g=this.n.p;CYb.D5(g);CYb.C5(this)}d.b=true;wYb.oK(this.n,d)}}return false};_.Qc=function X5(a){this.g=KYb.lbb(a.b.a);this.f=KYb.hbb(a.b.a);return CYb.SP(this,a)};_.Rc=function Y5(a){var b,c,d,e,f;f=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));e=wYb.NJ(this.n,f,true);this.e=new zYb.e4;zYb.$3(this.e,f);this.d=false;this.c=false;wYb.$J(this.n);this.j=this.k=new tYb.AG(f.a,f.b);this.a=CYb.oP(e,this.k);this.b=CYb.qP(e,this.k);if(this.a!=-1){if(!gYb.Cl(e,this.a)){this.g||(d=this.n.p,CYb.D5(d));gYb.jm(e,this.a,true)}}else if(this.b!=-1){if(!gYb.Dl(e,this.b)){this.g||(d=this.n.p,CYb.D5(d));b=gYb.Nk(e,0,this.b);c=gYb.Nk(e,1,this.b);e.u[b]|=512;e.u[c]|=512}}return false};_.Sc=function Z5(a,b){var c,d,e,f;e=false;f=new tYb.AG(MYb.wfb(a.a),MYb.xfb(a.a));if(b){c=this.j.a-f.a;d=this.j.b-f.b;if(!this.g||this.d){e=CYb.H5(this,c,d,!!this.n.u);e?CYb.I5(this):!!this.n.u&&(e=true);e||(e=CYb.M5(this,f));this.c=e}else if(this.g){this.d=true;CYb.F5(this);this.c=true}}else{e=CYb.R5(this,f)}this.j=f;return e};_.Tc=function $5(a){var b;this.e=new zYb.e4;this.a=this.b=-1;this.k=this.j=null;this.d=false;if(!this.c){wYb.ZJ(this.n);b=this.n.p;CYb.D5(b)}this.c=false;return true};_.Uc=function _5(a){var b,c,d,e,f;JYb._7(a.a);CYb.TP(this,a);EYb.oT(a,(c=x5b,c));if(this.f&&!!this.k&&!!this.j){f=CYb.G5(this.k,this.j);f.b>5&&f.a>5&&CYb.E5(a,f.c,f.d,f.b,f.a,gkb(Ujb(aYb.tlb,1),GZb,6,15,[5,2]));return true}else if(!!this.e&&this.e.a.a.length>1){EYb.gT(a,this.e);return true}else{EYb.oT(a,(d=d5b,d));EYb.mT(a,(b=d5b,b));e=this.n.u;!!e&&zYb.O3(e,a,null)}JYb.$7(a.a);return false};_.Vc=function a6(a){return CYb.R5(this,a)};_.a=-1;_.b=-1;_.c=false;_.d=false;_.f=false;_.g=false;aYb.fqb=aGb(297);CYb.b6=function b6(a){CYb.X4.call(this,a)};Gxb(293,228,e5b,CYb.b6);_.nd=function c6(){wYb.ZJ(this.a)};aYb.gqb=aGb(293);CYb.d6=function d6(a){CYb.KP.call(this,a)};Gxb(299,147,e5b,CYb.d6);_.Tc=function e6(a){var b,c,d;wYb.$J(this.n);c=false;d=this.n.s;b=this.n.p;if(!!b&&d!=-1){gYb.Zl(b,d,(b.u[d]&q_b)==0);c=true}return c};aYb.hqb=aGb(299);CYb.f6=function f6(a){CYb.n5.call(this,a)};Gxb(304,186,e5b,CYb.f6);_.ld=function g6(){return 257};_.md=function h6(a){var b;b=this.n.p;if(b){gYb.$j(b,a,257);gYb.iu(b,1)}};aYb.iqb=aGb(304);CYb.i6=function i6(a){};CYb.j6=function j6(a){CYb.sP.call(this,a);CYb.i6(this)};Gxb(296,295,e5b,CYb.j6);_.Lc=function k6(){return 54};_.Nc=function l6(){wYb.$J(this.n)};_.Rc=function m6(a){var b;this.a=new YYb.PEb(MYb.wfb(a.a),MYb.xfb(a.a));b=this.n.p;gYb.Qm(b,this.a.a,this.a.b);return false};_.Sc=function n6(a,b){var c,d,e,f,g,h;if(b){h=false;f=this.n.p;for(d=0;d<f.q;d++){(f.u[d]&512)!=0&&(h=true)}g=new YYb.PEb(MYb.wfb(a.a),MYb.xfb(a.a));e=$wnd.Math.abs(g.b-this.a.b)<20?1:$wnd.Math.exp((g.b-this.a.b)/100);c=$wnd.Math.abs(g.a-this.a.a)<20?0:(g.a-this.a.a)/50;gYb.Pm(f,e,c,h);return true}return false};_.Tc=function o6(a){return true};_.Uc=function p6(a){return false};_.a=null;aYb.jqb=aGb(296);GYb.q6=function q6(a,b){var c;c=a-b;c>=XZb?(c-=WZb):c<v_b&&(c+=WZb);return c};GYb.r6=function r6(a,b){var c;for(c=b;c<a.length;c++){if(a[c]==62)return c}return -1};GYb.t6=function t6(){GYb.t6=Ixb;GYb.s6=gkb(Ujb(aYb.slb,1),y_b,6,15,[0.29899999499320984,0.5870000123977661,0.11400000005960464])};GYb.u6=function u6(a,b){var c;c=$jb(aYb.slb,y_b,6,4,15,1);c[0]=A5b*((a&c0b)>>16);c[1]=A5b*((a&IZb)>>8);c[2]=A5b*(a&255);GYb.v6(c,b);return 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@@ -182,7 +182,7 @@ _.NOSTEREO=uYb.NG;_.NOSTEREO_TAUTOMER=uYb.OG;_.TAUTOMER=uYb.PG;_.getIDCode=uYb.R
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var toReturn = $wnd["OCL"];
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toReturn.version = '8.
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toReturn.version = '8.9.0';
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}
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@@ -1,7 +1,7 @@
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1
1
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/**
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2
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* openchemlib - Manipulate molecules
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3
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-
* @version v8.
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4
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-
* @date 2024-02-
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3
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+
* @version v8.9.0
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4
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+
* @date 2024-02-23T06:25:33.412Z
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5
5
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* @link https://github.com/cheminfo/openchemlib-js
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6
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* @license BSD-3-Clause
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7
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*/
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@@ -53368,6 +53368,9 @@ _.onChangeBond = function onChangeBond(bond){
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53368
53368
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;
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53369
53369
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_.onMouseUp_0 = function onMouseUp_7(evt){
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53370
53370
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var bond, bondType, dx, dy, endAtom, mol, ok, p, pt, selectedAtom, sourceAtom, startAtom, stopAtom, t, targetAtom, targetPoint, tm;
|
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53371
|
+
if (isNull(this.origin_0)) {
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53372
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+
return false;
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53373
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+
}
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53371
53374
|
ok = true;
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53372
53375
|
pt = new cargg.GenericPoint_0(evt.getX_0(), evt.getY_0());
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53373
53376
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this.model_0.pushUndo();
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@@ -89523,7 +89526,7 @@ $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps
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89523
89526
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89524
89527
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var toReturn = $wnd["OCL"];
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89528
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89526
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-
toReturn.version = '8.
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89529
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+
toReturn.version = '8.9.0';
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89530
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89528
89531
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return toReturn;
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89532
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}
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@@ -1,7 +1,7 @@
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1
1
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/**
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2
2
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* openchemlib - Manipulate molecules
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3
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-
* @version v8.
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-
* @date 2024-02-
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3
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+
* @version v8.9.0
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4
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+
* @date 2024-02-23T06:25:25.161Z
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5
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* @link https://github.com/cheminfo/openchemlib-js
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6
6
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* @license BSD-3-Clause
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7
7
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*/
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@@ -135,7 +135,7 @@ _.put=function Q$(a,b){return _0.E$(this,a,b)};_.remove=function R$(a){return _0
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var toReturn = $wnd["OCL"];
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toReturn.version = '8.
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return toReturn;
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}
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package/package.json
CHANGED
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@@ -1,6 +1,6 @@
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1
1
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{
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"name": "openchemlib",
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"version": "8.
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3
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+
"version": "8.9.0",
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"description": "Manipulate molecules",
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5
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"keywords": [
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"chemistry",
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@@ -75,8 +75,8 @@
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75
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"eslint-config-cheminfo": "^9.1.1",
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76
76
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"gwt-api-exporter": "^2.0.0",
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77
|
"jest": "^29.7.0",
|
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78
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-
"openchemlib-utils": "^5.
|
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79
|
-
"prettier": "^3.2.
|
|
78
|
+
"openchemlib-utils": "^5.8.0",
|
|
79
|
+
"prettier": "^3.2.5",
|
|
80
80
|
"yargs": "^17.7.2"
|
|
81
81
|
}
|
|
82
82
|
}
|