No there isn't and I'm struggling to think of a use-case so I'll first ask what's your actually end goal as there is likely a more efficient approach. For example testing if two compounds are enantiomers does not require enumeration.
But if you really want to enumerate - I would just flip them as you suggested and think if you need to worry about steric-ally hindered cases. If you care enough you can handle the common one e.g. bicyclo, with a simple check. IIRC Greg had some routines in RDKit to enumerate to filter them out by doing some 3D geometry calc, personally I feel this is too expensive for the large numbers that can be generated but horses for corses. John On Wed, 8 May 2019 at 18:44, Daniel Katzel <dkat...@gmail.com> wrote: > Hello all > Does CDK have a way to generate enantiomers of a given IAtomContainer? I > guess one could go to each stereo center and flip up and down bonds but I'm > sure that get hairy very quickly if some are connected to multiple chiral > atoms. > > Thanks > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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