Hi all, gen2d seems to be retaining stereochemistry quite well now.
I took the first subset of PubChem3d (18084 sdf) and converted both to "can" and to "smi". Then I took the "smi" and converted to "sdf" with gen2d (and "-e") and back to "can". These final results were compared to the original "can". Out of the 18084 molecules, 35 were not converted by gen2d (bugs - I've reported one to Sergey). There were 8 additional failures, of which 2 were related to aromaticity/kekulization (i.e. nothing to do with gen2d). The other 6 were true failures, 5 related to wrong tet stereo, and 1 to wrong cis/trans stereo. - Noel ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
