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1ef3c4bbc6b9c1cfa8b20c23b0ce1d1bae0c8304
rdkit/Code/GraphMol
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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.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-01-30 06:33:54 +01:00
..
Abbreviations
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Basement/FeatTrees
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ChemReactions
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
ChemTransforms
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
CIPLabeler
Fix some minor issues reported by ubsan and the compiler (#8015)
2024-11-28 07:28:31 +01:00
Depictor
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
Deprotect
Fixes #7989 Incorrect benzyl deprotection reaction (#7990)
2024-11-28 07:17:01 +01:00
Descriptors
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
DetermineBonds
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
DistGeomHelpers
support Ctrl-C in conformer generation (#8197)
2025-01-30 06:29:14 +01:00
FileParsers
Vulnerability fixes (#8116)
2025-01-30 06:31:44 +01:00
FilterCatalog
fix: apply modernize-use-nullptr (#8134)
2025-01-30 05:50:36 +01:00
Fingerprints
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
FMCS
remove no-op macros and dead code (pt 1) (#8012)
2024-11-28 07:30:39 +01:00
ForceFieldHelpers
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
FragCatalog
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
GeneralizedSubstruct
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
GenericGroups
New tests for specical query atoms and atropisomers (#7010)
2024-01-11 05:54:14 +01:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MarvinParse
Bad radical values are now ignored for MRV generation (#8130)
2025-01-30 05:46:19 +01:00
MMPA
Fix shifting of a potentially negative number (#8014)
2024-11-28 07:30:26 +01:00
MolAlign
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-25 05:08:01 +02:00
MolCatalog
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-25 05:08:01 +02:00
MolChemicalFeatures
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
MolDraw2D
Fix reaction panel bug. (#8217)
2025-01-30 06:32:32 +01:00
MolEnumerator
Fix some mem errors in 2024.09.1 (#7867)
2024-10-25 05:05:36 +02:00
MolHash
improve handling of esters, amides, etc. in the v2 tautomer hash (#8173)
2025-01-30 06:11:10 +01:00
MolInteractionFields
Fix leaks in MIF wrappers (#8143)
2025-01-30 05:50:20 +01:00
MolInterchange
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
MolProcessing
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-25 05:08:01 +02:00
MolStandardize
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
MolTransforms
Fix inversion of stereo with canonicalizeConformer (#7878)
2024-10-25 05:28:25 +02:00
PartialCharges
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
RascalMCES
Rascal bond label error (#8199)
2025-01-30 06:33:19 +01:00
ReducedGraphs
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
RGroupDecomposition
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
ScaffoldNetwork
Allow inclusion of molecule names in ScaffoldNetwork (#7956)
2024-11-28 07:13:54 +01:00
ShapeHelpers
Fix inversion of stereo with canonicalizeConformer (#7878)
2024-10-25 05:28:25 +02:00
SLNParse
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
SmilesParse
Vulnerability fixes (#8116)
2025-01-30 06:31:44 +01:00
StructChecker
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
Subgraphs
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
Substruct
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
SubstructLibrary
remove no-op macros and dead code (pt 1) (#8012)
2024-11-28 07:30:39 +01:00
SynthonSpaceSearch
Optimisation of fingerprint Synthon Search (#8223)
2025-01-30 06:33:54 +01:00
TautomerQuery
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
test_data
Fixes #7501 dative bonds in cdxml (#7757)
2024-08-28 05:59:43 +02:00
testExecs
Unset executable flag
2019-10-10 20:18:43 +09:00
Trajectory
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Wrap
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
AddHs.cpp
Fixes #8065 (#8066)
2024-12-19 08:54:49 +01:00
AdjustQuery.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Aromaticity.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
Atom.cpp
Fixes #7873 (#7885)
2024-10-25 05:08:53 +02:00
Atom.h
Fixes #7873 (#7885)
2024-10-25 05:08:53 +02:00
atomic_data.cpp
Switch to isoelectronic valence model (#7491)
2024-06-25 15:38:49 +02:00
atomic_data.h
Switch to isoelectronic valence model (#7491)
2024-06-25 15:38:49 +02:00
AtomIterators.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
AtomIterators.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Atropisomers.cpp
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
Atropisomers.h
Support atropisomers in the conformer generator (#7098)
2024-02-06 15:48:25 +01:00
Bond.cpp
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
Bond.h
A collection of small improvements from Roger S (#7566)
2024-06-26 08:29:57 +02:00
BondIterators.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
BondIterators.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
bulktest.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
Canon.cpp
remove no-op macros and dead code (pt 1) (#8012)
2024-11-28 07:30:39 +01:00
Canon.h
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
catch_adjustquery.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
catch_canon.cpp
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
catch_chirality.cpp
Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777)
2024-11-28 07:11:51 +01:00
catch_graphmol.cpp
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
catch_molbundle.cpp
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
catch_moliterators.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
catch_molops.cpp
fix problems with template matching (#7975)
2025-01-30 05:54:06 +01:00
catch_organometallics.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
catch_periodictable.cpp
Add missing GetRow method and fix Python parameter names (#7575)
2024-06-28 12:47:34 +02:00
catch_pickles.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
catch_queries.cpp
switch to catch2 v3 (#6898)
2023-11-15 06:45:42 +01:00
catch_sgroups.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Chirality.cpp
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
Chirality.h
Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777)
2024-11-28 07:11:51 +01:00
CMakeLists.txt
Add Molecular Interaction Fields (#7993)
2024-12-19 09:54:52 +01:00
Conformer.cpp
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
Conformer.h
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
ConjugHybrid.cpp
Fixes #7556 (#7646)
2024-07-22 16:34:08 +02:00
cptest.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
details.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FindRings.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
FindStereo.cpp
Fix for removing bad stereo indications from Atropisomer parsing (#7984)
2025-01-30 05:46:52 +01:00
GraphMol.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
GraphMol.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
hanoitest.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
itertest.cpp
remove no-op macros and dead code (pt 2) (#8035)
2025-01-30 05:51:09 +01:00
Kekulize.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
Matrices.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
memtest1.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
MolBundle.h
Fix minimal build, allow building without boost::serialization (#6932)
2023-11-23 05:57:05 +01:00
MolOps.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00
MolOps.h
Revert "implemented JSON parsers for SanitizeFlags and RemoveHsParameters for CFFI and MinimalLib (#8000)"
2024-11-28 08:48:54 +01:00
molopstest.cpp
MergeQueryHs better detects hydrogens in OR queries (#8043)
2024-11-28 07:30:55 +01:00
MolPickler.cpp
GitHub 7865 haspropwithvaluequery leaks (#7872)
2024-11-28 07:14:35 +01:00
MolPickler.h
Revert "Expose propertyFlags to CFFI and MinimalLib (#7960)"
2024-11-28 08:49:49 +01:00
MolProps.cpp
Remove Descriptors as a dependency of many other RDKit libraries (#7700)
2024-08-13 13:22:43 +02:00
MonomerInfo.cpp
Fixes #4535: support operator<< for AtomPDBResidueInfo (#4564)
2021-09-28 13:40:43 -04:00
MonomerInfo.h
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
new_canon.cpp
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
new_canon.h
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
NontetrahedralStereo.cpp
fix: apply modernize-use-nullptr (#8134)
2025-01-30 05:50:36 +01:00
PeriodicTable.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
PeriodicTable.h
Add missing GetRow method and fix Python parameter names (#7575)
2024-06-28 12:47:34 +02:00
QueryAtom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryAtom.h
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
QueryBond.cpp
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
QueryBond.h
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
QueryOps.cpp
Adds HasPropWithValue Pickler (#7692)
2024-08-26 16:27:58 +02:00
QueryOps.h
GitHub 7865 haspropwithvaluequery leaks (#7872)
2024-11-28 07:14:35 +01:00
querytest.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
RDKitBase.h
Enhanced stereo read/write support in SDF files. (#2022)
2018-09-26 15:44:23 +02:00
RDKitQueries.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
regress.txt
Unset executable flag
2019-10-10 20:18:43 +09:00
Renumber.cpp
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
resMolSupplierTest.cpp
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
Resonance.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Resonance.h
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
RingInfo.cpp
make sure outdated ring fusion information is recomputed before attempting to use it (#7274)
2024-03-20 09:37:10 +01:00
RingInfo.h
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Rings.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
ROMol.cpp
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
ROMol.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
RWMol.cpp
fix #7782 (#7783)
2024-10-25 05:04:53 +02:00
RWMol.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
SanitException.h
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
sanitTest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
StereoGroup.cpp
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
StereoGroup.h
Fix canonicalization of stereogroups (#7041)
2024-10-25 05:09:30 +02:00
SubstanceGroup.cpp
Fixes #5923 (#7039)
2024-01-19 18:43:30 +01:00
SubstanceGroup.h
Fixes #5923 (#7039)
2024-01-19 18:43:30 +01:00
test1.cpp
Fix some mem errors in 2024.09.1 (#7867)
2024-10-25 05:05:36 +02:00
test_fixtures.h
Fixes #6944 (#6950)
2023-12-01 05:41:14 +01:00
test-valgrind.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
testChirality.cpp
remove no-op macros and dead code (pt 1) (#8012)
2024-11-28 07:30:39 +01:00
testMolBundle.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
testPickler.cpp
remove no-op macros and dead code (pt 1) (#8012)
2024-11-28 07:30:39 +01:00
testPicklerGlobalSettings.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testSGroup.cpp
Fixes #7064 (#7141)
2024-02-22 06:46:39 +01:00
UnitTestQueryMol.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
WedgeBonds.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-30 06:28:59 +01:00