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2022-12-14T20:03:07+00:00 | 🔗

A little help is needed, trying to implement a local version of PubChem 881-bit fingerprints in Python/RDKit. On a validation set of 400 orange book structures, can get 331 perfectly right and 360 within 1 bit as compared to PubChem servers. One example of error.. ideas? tytyty https://t.co/DSkSL0fl1B

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