On Tue, Jan 28, 2014 at 2:49 AM, Igor Filippov <[email protected]>wrote:
> I noticed that if I convert mol to inchi and then back to mol in quite a
> few cases
> the stereochemistry information gets lost. Is it something that is handled
> completely by InChI library
> or is RDKit not reading the mols produced from InChI correctly?
>
It could be problems in the RDKit conversion to or from InChI. The easiest
way to check where the problem is coming from is to see if the InChI itself
has the correct stereochemistry flags. If not, it's the RDKit->InChI
process, otherwise it's InChI->RDKit.
Feel free to send along some example molecules if you want me to take a
look at them.
Best,
-greg
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