lamalab-org / chem-caption

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check if the conformers we get make sense #97

Open kjappelbaum opened 1 year ago

kjappelbaum commented 1 year ago
Screenshot 2023-10-30 at 09 02 06

those conformer-based numbers seem suspicious

Arkhymadhe commented 12 months ago

Are these for different conformers of the same molecule?

kjappelbaum commented 9 months ago

Are these for different conformers of the same molecule?

those have been obtained by running those featurizers mutliple times on the same SMILES.

some variation is natural, but this is probably too much