pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
a5347e725e0ae7ba01af61305a90719bcb2d92ba
rdkit/Code/GraphMol
History
David Cosgrove a5347e725e Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813) 
* Allow the same core to match more than once in a molecule.

* Update annotation.

* Changes after review.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2025-10-29 21:50:19 +01:00
..
Abbreviations
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Basement/FeatTrees
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
ChemReactions
Partial fix to a problem with implicit Hs being written to SMARTS (#8893)
2025-10-24 07:50:06 +02:00
ChemTransforms
propagate string_view (#8858)
2025-10-14 19:15:37 +02:00
CIPLabeler
Make assignCIPLabels Ctrl+c interruptable (#8589)
2025-06-27 08:27:44 +02:00
Depictor
Fixes #8776 (#8875)
2025-10-17 05:52:27 +02:00
Deprotect
Fixes #7989 Incorrect benzyl deprotection reaction (#7990)
2024-11-07 18:34:59 +01:00
Descriptors
allow default radii in the DCLV calculation (#8836)
2025-10-11 20:35:20 +02:00
DetermineBonds
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
DistGeomHelpers
Change docs in Python EmbedMultipleConfs. (#8900)
2025-10-28 02:09:14 +01:00
EnumerateStereoisomers
Mem fixes (#8640)
2025-07-21 05:57:50 +02:00
FileParsers
Fix a couple issues related to atom list handling in V3000 mol blocks (#8824)
2025-10-09 05:26:01 +02:00
FilterCatalog
Use std::string_view for property keys (#8844)
2025-10-09 16:14:48 +02:00
Fingerprints
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
FMCS
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
ForceFieldHelpers
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
FragCatalog
propagate string_view (#8858)
2025-10-14 19:15:37 +02:00
GeneralizedSubstruct
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
GenericGroups
Modernization of some substructure code (#8450)
2025-05-12 06:33:25 +02:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MarvinParse
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MMPA
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolAlign
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-10 16:08:50 +02:00
MolCatalog
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolChemicalFeatures
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolDraw2D
Use properties in the MolDrawOptions python wrappers to make setting/getting colours easier (#8857)
2025-10-09 14:14:19 +02:00
MolEnumerator
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
MolHash
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolInteractionFields
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolInterchange
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
MolProcessing
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
MolStandardize
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
MolTransforms
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
PartialCharges
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
RascalMCES
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
ReducedGraphs
Fix off-by-one error in Reduced Graph fingerprint bitstring. (#8385)
2025-04-07 13:20:19 +02:00
RGroupDecomposition
Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813)
2025-10-29 21:50:19 +01:00
ScaffoldNetwork
Add safeSetattr to more params / options objects (#8842)
2025-10-08 16:15:20 +02:00
ShapeHelpers
Minor refactor of the python wrappers (#8847)
2025-10-05 09:42:31 +02:00
SLNParse
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SmilesParse
Partial fix to a problem with implicit Hs being written to SMARTS (#8893)
2025-10-24 07:50:06 +02:00
StructChecker
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Subgraphs
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Substruct
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SubstructLibrary
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SynthonSpaceSearch
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
TautomerQuery
Modernization of some substructure code (#8450)
2025-05-12 06:33:25 +02:00
test_data
Fixes #8689 (#8738)
2025-09-03 12:15:09 +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
Partial fix to a problem with implicit Hs being written to SMARTS (#8893)
2025-10-24 07:50:06 +02:00
AddHs.cpp
Fixes #8726 (#8874)
2025-10-17 16:51:22 +02:00
AdjustQuery.cpp
apply query adjustments when makeAtomsGeneric is enabled (#8315)
2025-03-04 13:50:24 +01:00
Aromaticity.cpp
fixes #5078 (#8795)
2025-09-22 11:06:42 +02:00
Atom.cpp
Merge simple AND queries onto atoms. (#8830)
2025-10-09 04:38:42 +02:00
Atom.h
Merge simple AND queries onto atoms. (#8830)
2025-10-09 04:38:42 +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 for Issue 8602 (#8668)
2025-08-20 10:10:47 +02:00
Atropisomers.h
Fixes #7983 (#8342)
2025-03-20 07:40:33 +01:00
Bond.cpp
Merge simple AND queries onto atoms. (#8830)
2025-10-09 04:38:42 +02:00
Bond.h
Merge simple AND queries onto atoms. (#8830)
2025-10-09 04:38:42 +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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Canon.cpp
Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)
2025-01-28 21:09:03 +01:00
Canon.h
Fix canonicalization of stereogroups (#7041)
2024-10-11 17:09:18 +02:00
catch_adjustquery.cpp
Partial fix to a problem with implicit Hs being written to SMARTS (#8893)
2025-10-24 07:50:06 +02:00
catch_canon.cpp
Fixes #8689 (#8738)
2025-09-03 12:15:09 +02:00
catch_chirality.cpp
Fixes #8712 (#8736)
2025-09-11 05:01:08 +02:00
catch_graphmol.cpp
Fixes #8726 (#8874)
2025-10-17 16:51:22 +02:00
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
Fixes #8726 (#8874)
2025-10-17 16:51:22 +02:00
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 (#8872)
2025-10-23 11:21:36 +02:00
Chirality.h
style: apply modernize-use-override (#8137)
2025-04-25 12:24:58 +02:00
CMakeLists.txt
Cpp enumerate stereoisomers (#8563)
2025-06-05 08:29:54 +02:00
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
Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)
2025-01-28 21:09:03 +01:00
cptest.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
details.h
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
FindRings.cpp
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
FindStereo.cpp
Fixes #8712 (#8736)
2025-09-11 05:01:08 +02:00
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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
itertest.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Kekulize.cpp
Synthon space bad chiral count (#8550)
2025-06-03 13:09:09 +02:00
Matrices.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
memtest1.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolBundle.h
Fix minimal build, allow building without boost::serialization (#6932)
2023-11-23 05:57:05 +01:00
MolOps.cpp
propagate string_view (#8858)
2025-10-14 19:15:37 +02:00
MolOps.h
Fixes #8726 (#8874)
2025-10-17 16:51:22 +02:00
molopstest.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolPickler.cpp
propagate string_view (#8858)
2025-10-14 19:15:37 +02:00
MolPickler.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolProps.cpp
Remove Descriptors as a dependency of many other RDKit libraries (#7700)
2024-08-13 13:22:43 +02:00
MonomerInfo.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MonomerInfo.h
Some modernization of core GraphMol classes (#7228)
2024-03-17 06:04:04 +01:00
new_canon.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
new_canon.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
NontetrahedralStereo.cpp
fix: apply modernize-use-nullptr (#8134)
2025-01-09 07:56:10 +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
Github8353 (#8354)
2025-03-17 19:54:15 +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
Fix a couple issues related to atom list handling in V3000 mol blocks (#8824)
2025-10-09 05:26:01 +02:00
QueryOps.h
Atoms bonded to metal atoms should always have their H counts explicit in SMILES (#8318)
2025-03-29 07:26:03 +01:00
querytest.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +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)
2024-10-11 17:09:18 +02:00
resMolSupplierTest.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Resonance.cpp
Fix #8638 (#8639)
2025-07-25 14:33:32 +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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
ROMol.h
add clearPropertyCache() (#8533)
2025-05-18 08:14:05 +02:00
RWMol.cpp
Fixes a leak in ChemDraw code (#8828)
2025-10-02 06:04:24 +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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
StereoGroup.cpp
fix a problem with stereogroups involving bonds and getMolFrags() (#8558)
2025-05-27 16:43:20 +02:00
StereoGroup.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
SubstanceGroup.cpp
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
SubstanceGroup.h
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
test1.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
test_fixtures.h
Fixes #6944 (#6950)
2023-12-01 05:41:14 +01:00
test-valgrind.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testChirality.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testMolBundle.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testPickler.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testPicklerGlobalSettings.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
testSGroup.cpp
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
UnitTestQueryMol.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
WedgeBonds.cpp
A couple optimizations to when the ring finding code is called (#8482)
2025-04-30 16:21:49 +02:00