David Cosgrove 1ef3c4bbc6 Optimisation of fingerprint Synthon Search (#8223) ...

* Change how synthonsToUse is stored in SynthonSpaceHitSet.

* Sort fragments by descending similarity.

* Sort fragments by ascending size.

* Use pair not tuple.

* Un-cringe Greg.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-01-30 06:33:54 +01:00

..

data

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

Wrap

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

CMakeLists.txt

Synthon fingerprint search (#8025)

2024-11-29 13:20:15 +01:00

fingerprint_search_catch_tests.cpp

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

SearchResults.h

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

substructure_search_catch_tests.cpp

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

Synthon.cpp

Synthon fingerprint search (#8025)

2024-11-29 13:20:15 +01:00

Synthon.h

Synthon fingerprint search (#8025)

2024-11-29 13:20:15 +01:00

SynthonSet.cpp

Optimisations to fingerprint search of Synthon Space (#8152)

2025-01-30 06:02:40 +01:00

SynthonSet.h

Optimisations to fingerprint search of Synthon Space (#8152)

2025-01-30 06:02:40 +01:00

SynthonSpace.cpp

Optimisations to fingerprint search of Synthon Space (#8152)

2025-01-30 06:02:40 +01:00

SynthonSpace.h

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceFingerprintSearcher.cpp

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceFingerprintSearcher.h

Optimisations to fingerprint search of Synthon Space (#8152)

2025-01-30 06:02:40 +01:00

SynthonSpaceSearch_details.cpp

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceSearch_details.h

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceSearcher.cpp

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceSearcher.h

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-30 06:08:48 +01:00

SynthonSpaceSubstructureSearcher.cpp

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 06:33:54 +01:00

SynthonSpaceSubstructureSearcher.h

Synthon fingerprint search (#8025)

2024-11-29 13:20:15 +01:00