| Re: Bug in how stereochemistry is reported [message #1968 is a reply to message #1966] |
Thu, 27 July 2023 19:45  |
thomas
Messages: 655
Registered: June 2014
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Senior Member |
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Dear Tom,
molfiles V3000 don't use a 'chiral' flag. If you open your molfile in DataWarrior, you will notice that it shows an absolute stereo center. Of course, DataWarrior uses the correct Y-direction for molfiles, which is indeed inverted in comparison to most other xy-orientations. CFG=3 is a down bond and coordinates are correctly created leading to an R-isomer. ChemDraw does the same. I am afraid that ChemDoodle created the wrong CFG entry here.
Best wishes,
Thomas
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