On Apr 4, 2011, at 11:28 PM, Greg Landrum wrote: > aromaticity, the RDKit does not do any bond perception; it assumes > that bond types are set properly in the input molecules. So if you > want to build methane, you need to set the four C-H bonds to type
Moreover, I'd be happy to donate bond perception code to RDKit, but these things only really work well when you have 3D coordinates. (I've tried many implementations.) But I can't quite figure out how you'd want to "perceive" bond types without any obvious information. Cheers, -Geoff ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
