| Re: Incomplete SMILES related to double bonds [message #285 is a reply to message #281] |
Sun, 04 June 2017 13:39   |
Christoph
Messages: 9
Registered: May 2017
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Junior Member |
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Hi Thomas,
Thank you very much for your answer and looking into this issue.
Saving the structures in DataWarrior in the SDF-format (2D) does preserve the stereocenters, is this correct? Then a workaround in the meantime until DataWarrior is updated would be to save the compounds as SDF-File and then convert it with obabel to obtain isomeric SMILES.
Best wishes,
Christoph
[Updated on: Sun, 04 June 2017 13:39] Report message to a moderator |
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