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 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
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