I don't think so, but it would be fairly easy to write a Python script to do so for example, or a C++ plugin to add the option to obabel.
- Noel On 7 March 2013 16:36, Xavier Lucas <xavier.lu...@pharmazie.uni-freiburg.de> wrote: > 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 ------------------------------------------------------------------------------ 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
