Files
rdkit/Code
David Cosgrove ecb0c31ba3 Optimisations to fingerprint search of Synthon Space (#8152)
* First pass at approximate FP check.

* Tidy and Python wrapper.

* More tidying.

* Add addFP and subtractFP to binary file.

* Minor tidy.

* In splits code, check for duplicate fragmentations.

* Update test results.

* Tidy.

* Set configurable limit on number of fragments generated from query.

* Stash prior to trying counts fps.

* Stash count fps.

* Back to bit fingerprints again.

* Extra comment.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-01-30 06:02:40 +01:00
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2021-10-20 04:25:27 +02:00
2025-01-30 05:53:16 +01:00
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2023-11-10 15:32:54 +01:00
2019-10-10 20:18:43 +09:00