Hi there,
I have a question for the 3D enabled of you (I wish the world looked like
GTA2 !)
I am seeing a case of an RDKit mol -> Inchi -> RDKit mol, that I think is
changing the stereochemistry of the molecule. I have 12 example-pairs
where this happens (but all very structurally similar). I don't care much
that the last rdkit molecule is a different tautomer than the starting one
- but if this is the case the stereochemistry should still be conserved, no?
I did an ipython notebook (most useful tool of the decade after RDKit?)
gist here:
http://nbviewer.ipython.org/urls/gist.githubusercontent.com/anonymous/7c158926a0f3bf9a4978/raw/d91cc808ac91eccc8bf0e45d9eacd2af382e5105/gistfile1.txt
I appreciate if anyone could shed some light. I'd just like to understand.
Thank you for your time!
-
JP
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