Hi, On Mon, Oct 4, 2010 at 4:59 PM, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: >> For Murcko framework generation using pybel, I would like to reset the >> stereochemistry. Even after hydrogen deletion, the E/Z stereochemistry >> is conserved. Is there any way to reset the stereo? > > Well, if you're using Python, there's an easy way to reset the > stereochemistry of a SMILES. Just replace/delete '@' and '/' and '\' > characters. :-) > > You raise a good question. I don't know if the 2.3 beta code has a method to > strip stereochem information.
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. Tim > Cheers, > -Geoff > ------------------------------------------------------------------------------ > Virtualization is moving to the mainstream and overtaking non-virtualized > environment for deploying applications. Does it make network security > easier or more difficult to achieve? Read this whitepaper to separate the > two and get a better understanding. > http://p.sf.net/sfu/hp-phase2-d2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
