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Add pattern and morgan fingerprints #40

Merged
merged 2 commits into from
Oct 10, 2024
Merged

Add pattern and morgan fingerprints #40

merged 2 commits into from
Oct 10, 2024

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JJ-Pineda
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@JJ-Pineda JJ-Pineda commented Oct 9, 2024

Currently, only the RDKFingerprint is exposed in rdkit-sys. This PR adds pattern fingerprints (e.g. for substructure screening) and morgan fingerprints (e.g. for similarity searches). Importantly, the RDKFingerprint invocation has been changed for clarity (e.g. fingerprint_mol --> rdk_fingerprint_mol).

@JJ-Pineda JJ-Pineda marked this pull request as ready for review October 9, 2024 18:42
@JJ-Pineda JJ-Pineda requested a review from xrl October 9, 2024 18:42
@xrl xrl merged commit 7680680 into main Oct 10, 2024
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@xrl xrl deleted the expose_more_fingerprints branch October 10, 2024 03:12
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2 participants