User 92a07cc890
01-08-2014 14:13:45
Hello,
the attached two molfiles are enantiomers, but converting both to inchi or inchi key results the same inchi, witch is bad.
Istvan
User 92a07cc890
01-08-2014 14:13:45
Hello,
the attached two molfiles are enantiomers, but converting both to inchi or inchi key results the same inchi, witch is bad.
Istvan
ChemAxon d26931946c
04-08-2014 15:59:22
Hi Istvan,
Thanks for the report, we've started to investigate this issue.
We'll get back to you when it's fixed.
Best regards,
Peter
ChemAxon fc046975bc
07-08-2014 13:43:13
Hi Istvan,
we have found the origin of the problem. According to the InChi documentation these the InChi of these kind of structures differs only if Absolute Stereo flag is set. Without this flag, the molecule is considered as "racemic", and therefore the same InChi and InChiKey is generated.
Absolute Chiral flag can be set at Structure>Add>Absolute Stereo menu.
The AuxInfo of the InChi of these structures differs and, therefore, after importing back them will preserve the chirality.
I hope this helped!
Best Regards,
Peter