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Variability of PMI descriptors | RDKit blog #17

Open utterances-bot opened 2 years ago

utterances-bot commented 2 years ago

Variability of PMI descriptors | RDKit blog

Which is more important, stereochemistry or conformational variability

https://greglandrum.github.io/rdkit-blog/3d/questions/2022/06/22/variability-of-pmi-descriptors.html

apahl commented 2 years ago

Thanks a lot for this detailed analysis. In the end we excluded molecules with undefined stereocenters (might not have been necessary according to your work here) and averaged the PMI by Median over the generated conformations (pmi.py).