[Rdkit-discuss] validating stereochemistry
Open-Source Cheminformatics and Machine Learning
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From: Tim D. <tdu...@gm...> - 2021-09-27 12:04:27
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I have Python code to enumerate undefined chiral centres in a molecule. Mostly this works fine, but for some constrained structures this can generate stereochemistry that makes no sense. For instance consider NC1CC2CCC1C2: [image: #1 (2).png] These two make sense: [image: #2.png] [image: #3.png] But these two don't: [image: #5.png] [image: #4.png] Is there a way to filter out the invalid ones? Thanks Tim |