> 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. 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
