Hi, the new isomeric SmilesGenerator (todays git) is incredible fast. For a small (110 mols) data set with huge molecules the smiles creation time went down from 110 seconds (scaffold hunters "optimized" 1.4.19 version) to 6 seconds!
in the following: the largest mol in the data set :-) [H]OC1([H])C([H])([H])C([H])(OC1([H])C([H])([H])OP(=O)(O[H])OC2([H])C([H])([H])C([H])(OC2([H])C([H])([H])OP(=O)(O[H])OC3([H])C([H])([H])C([H])(OC3([H])C([H])([H])OP(=O)(O[H])OC4([H])C([H])(O[H])C([H])(OC4([H])C([H])([H])OP(=O)(O[H])OC5([H])C([H])(O[H])C([H])(OC5([H])C([H])([H])OP(=O)(O[H])OC6([H])C([H])(O[H])C([H])(OC6([H])C([H])([H])OP(=O)(O[H])OC7([H])C([H])(O[H])C([H])(OC7([H])C([H])([H])OP(=O)(O[H])OC8([H])C([H])(O[H])C([H])(OC8([H])C([H])([H])OP(=O)(O[H])OC9([H])C([H])(O[H])C([H])(OC9([H])C([H])([H])OP(=O)(O[H])OC%10([H])C([H])(O[H])C([H])(OC%10([H])C([H])([H])OP(=O)(O[H])OC%11([H])C([H])(O[H])C([H])(OC%11([H])C([H])([H])OP(=O)(O[H])OC%12([H])C([H])(O[H])C([H])(OC%12([H])C([H])([H])OP(=O)(O[H])OC%13([H])C([H])(O[H])C([H])(OC%13([H])C([H])([H])OP(=O)(O[H])OC%14([H])C([H])(O[H])C([H])(OC%14([H])C([H])([H])OP(=O)(O[H])OC%15([H])C([H])(O[H])C([H])(OC%15([H])C([H])([H])OP(=O)(O[H])OC%16([H])C([H])(O[H])C([H])(OC%16([H])C([H])([H])OP(=O)(O[H])OC%17([H])C([H])(O[H])C([H])(OC%17([H])C([H])([H])OP(=O)(O[H])OC%18([H])C([H])(O[H])C([H])(OC%18([H])C([H])([H])OP(=O)(O[H])OC%19([H])C([H])(O[H])C([H])(OC%19([H])C([H])([H])OP(=O)(O[H])OC%20([H])C([H])(O[H])C([H])(OC%20([H])C([H])([H])OP(=O)(O[H])OC%21([H])C([H])(O[H])C([H])(OC%21([H])C([H])([H])OP(=O)(O[H])OC%22([H])C([H])(O[H])C([H])(OC%22([H])C([H])([H])OP(=O)(O[H])OC%23([H])C([H])(O[H])C([H])(OC%23([H])C([H])([H])OP(=O)(O[H])OC%24([H])C([H])(O[H])C([H])(OC%24([H])C([H])([H])OP(=O)(O[H])OC%25([H])C([H])(O[H])C([H])(OC%25([H])C([H])([H])OP(=O)(O[H])OC%26([H])C([H])([H])C([H])(OC%26([H])C([H])([H])OP(=O)(O[H])OC%27([H])C([H])([H])C([H])(OC%27([H])C([H])([H])OP(=O)(O[H])OC%28([H])C([H])([H])C([H])(OC%28([H])C([H])([H])OP(=O)(O[H])O[H])N%29C([H])=NC=%30C(=O)N([H])C(=NC%30%29)N([H])[H])N%31C([H])=NC=%32C(=O)N([H])C(=NC%32%31)N([H])[H])N%33C(=O)N=C(C([H])=C%33[H])N([H])[H])N%34C([H])=C([H])C(=O)N([H])C%34=O)N%35C([H])=NC=%36C(=O)N([H])C(=NC%36%35)N([H])[H])N%37C([H])=NC=%38C(=O)N([H])C(=NC%38%37)N([H])[H])N%39C([H])=NC=%40C(=O)N([H])C(=NC%40%39)N([H])[H])N%41C(=O)N=C(C([H])=C%41[H])N([H])[H])N%42C([H])=NC=%43C(=O)N([H])C(=NC%43%42)N([H])[H])N%44C(=O)N=C(C([H])=C%44[H])N([H])[H])N%45C([H])=NC%46=C(N=C([H])N=C%46%45)N([H])[H])N%47C(=O)N=C(C([H])=C%47[H])N([H])[H])N%48C([H])=C([H])C(=O)N([H])C%48=O)N%49C([H])=C([H])C(=O)N([H])C%49=O)N%50C(=O)N=C(C([H])=C%50[H])N([H])[H])N%51C([H])=NC=%52C(=O)N([H])C(=NC%52%51)N([H])[H])N%53C([H])=NC=%54C(=O)N([H])C(=NC%54%53)N([H])[H])N%55C([H])=C([H])C(=O)N([H])C%55=O)N%56C([H])=NC=%57C(=O)N([H])C(=NC%57%56)N([H])[H])N%58C(=O)N=C(C([H])=C%58[H])N([H])[H])N%59C([H])=NC=%60C(=O)N([H])C(=NC%60%59)N([H])[H])N%61C([H])=NC=%62C(=O)N([H])C(=NC%62%61)N([H])[H])N%63C([H])=C([H])C(=O)N([H])C%63=O)N%64C(=O)N=C(C([H])=C%64[H])N([H])[H])N%65C([H])=NC%66=C(N=C([H])N=C%66%65)N([H])[H])N%67C([H])=NC=%68C(=O)N([H])C(=NC%68%67)N([H])[H])N%69C(=O)N=C(C([H])=C%69[H])N([H])[H])N%70C(=O)N=C(C([H])=C%70[H])N([H])[H] Thanks for the good work Till Schäfer -- Dipl.-Inf. Till Schäfer Technische Universität Dortmund Chair 11 - Algorithm Engineering Otto-Hahn-Str. 14 / Raum 237 44227 Dortmund, Germany e-mail: till.schae...@cs.tu-dortmund.de phone: +49(231)755-7706 fax: +49(231)755-7740 web: http://ls11-www.cs.uni-dortmund.de/staff/schaefer pgp: https://keyserver2.pgp.com/vkd/SubmitSearch.event?&&SearchCriteria=0xD84DED79
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