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
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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