Craig, thank you for the feedback. Altoughthe SMILES writer in Babel is a good option, I was actually looking for a C++ API method to do the same. Pascal Muller pointed me in the right direction:
"Stereochemistry information is stored using OBGenericData. This information can be deleted using OBMol::DeleteData(unsigned int type). The type is OBGenericDataType::StereoData (27). In python this is openbabel.StereoData." Thx to all! Hans On Nov 8, 2010, at 15:16 , Craig A. James wrote: > On 11/8/10 12:55 AM, Hans De Winter wrote: >> maybe a simple question but I couldn't figure it out: which OB C++ >> method/class should I use to remove all stereochemical (implicit or >> explicit) information from a molecule? I want to modify the molecule >> in such way that stereochemistry is removed completely and that, if I >> convert the molecule to e.g. smiles, I don't have stereochemistry in >> the resulting smiles anymore. > > The SMILES writer has this option, for example: > > babel -i smi -o can -xi > > Craig > > ------------------------------------------------------------------------------ > The Next 800 Companies to Lead America's Growth: New Video Whitepaper > David G. Thomson, author of the best-selling book "Blueprint to a > Billion" shares his insights and actions to help propel your > business during the next growth cycle. Listen Now! > http://p.sf.net/sfu/SAP-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
