David Cosgrove c36276a7c0 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 04:59:19 +01:00

..

Catalogs

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ChemicalFeatures

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

cmake

bump the inchi version to 1.07.2 (#8176)

2025-01-17 13:33:26 -05:00

DataManip

One final round of mem errors (#7943)

2024-10-29 06:46:43 +01:00

DataStructs

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

Demos

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

DistGeom

DistViolationContribs optimization (#8208)

2025-01-30 04:58:53 +01:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

remove no-op macros and dead code (pt 2) (#8035)

2025-01-11 14:10:00 +01:00

ForceField

Condense MMFF Contribs into single contrib per type. (#8175)

2025-01-29 06:18:09 +01:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

GraphMol

Optimisation of fingerprint Synthon Search (#8223)

2025-01-30 04:59:19 +01:00

JavaWrappers

Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)

2025-01-28 21:09:03 +01:00

MinimalLib

- str_to_c() should initialize len to 0 even if memory allocation fails (#8112)

2024-12-19 06:04:00 +01:00

ML

... and more mem errors fixed (#7924)

2024-10-25 07:01:34 +02:00

Numerics

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

PgSQL/rdkit

bump the inchi version to 1.07.2 (#8176)

2025-01-17 13:33:26 -05:00

Query

clang-tidy: readability-simplify-boolean-expr (#4639)

2022-03-17 13:50:50 +01:00

RDBoost

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

RDGeneral

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-22 11:43:51 +01:00

RDStreams

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

SimDivPickers

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

CMakeLists.txt

MinimalLib: add CFFI interface (#4018)

2021-04-15 21:33:52 +02:00

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00