subject:"\[Cdk\-user\] absolute smiles error\?"

Re: [Cdk-user] absolute smiles error?

2015-11-20 Thread John M

Nice molecules BTW - have added them to my depiction benchmark. -- ___ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user

[Cdk-user] absolute smiles error?

2015-11-19 Thread Martin Gütlein

Hi, this code produces two different smiles codes: SmilesGenerator gen = SmilesGenerator.absolute(); SmilesParser parse = new SmilesParser(SilentChemObjectBuilder.getInstance()); String smi = "Oc1ccc(cc1O)C(\\C([O-])=O)=c1/cc(O)\\c(cc1O)=C(/C([O-])=O)c1c1";