Hi, Is there a way to convert molecules to canonical SMILES omitting the protonation state and charges of the input molecule, by using the command-line version of babel/obabel?
e.g. I would like these 2 molecules produce the same outcome: [O-]C(=O)c1ccccc1 OC(=O)c1ccccc1 Thank you very much, Xavier -- Albert-Ludwigs-Universität Freiburg Institute of Pharmaceutical Sciences Research Group Pharmaceutical Bioinformatics Hermann-Herder-Strasse 9 D-79104 Freiburg i. Br. Germany Website: http://www.pharmaceutical-bioinformatics.org Phone: +49 761 203 4872 Fax: +49 761 203 97769 E-Mail: xavier.lu...@pharmazie.uni-freiburg.de ------------------------------------------------------------------------------ Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the endpoint security space. For insight on selecting the right partner to tackle endpoint security challenges, access the full report. http://p.sf.net/sfu/symantec-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
