| Re: Bug in how stereochemistry is reported [message #1250 is a reply to message #1245] |
Thu, 11 March 2021 09:26   |
richards99
Messages: 42
Registered: May 2020
Location: UK
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Hi Thomas,
Below is a text file of the SMILES I mention in the previous post. When I load this directly into DataWarrior, the carbon with the alcohol attached correctly shows a wedge bond indicating its chirality, whilst the carbon which has the nitrile attached only shows flat bonds with a ? label to indicate unknown stereochemistry. I am using the Dev build of DataWarrior. Other colleagues can reproduce the problem I am seeing also.
With regards the chiral flag issues of mol files, the solution you propose would be very useful as there seems to be multiple tools which are not setting the chiral flag, and therefore when importing into DataWarrior the stereochemistry is getting scrambled. Whether it is in the dialog box for opening an SDF, or a setting in the preferences, I do not mind, so long as an option is available.
Thanks,
Simon.
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Attachment: temp.txt
(Size: 0.04KB, Downloaded 240 times)
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