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rdkit/Code/GraphMol
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Ric 7d824f5af4 Drop the s_m_color_rgb property from MaeWriter (#6511) 
* do not write s_m_color_rgb

* Add tests
2023-08-17 05:21:50 +02:00
..
Abbreviations
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
Basement/FeatTrees
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ChemReactions
refactor(python): replace deprecated unittest methods (#6304)
2023-08-17 05:20:15 +02:00
ChemTransforms
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
CIPLabeler
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
Depictor
Fixed tests that weren't being ran in testDepictor.py (#6486)
2023-08-17 05:05:53 +02:00
Deprotect
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
Descriptors
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
DetermineBonds
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
DistGeomHelpers
expose two missing tags to python (#6372)
2023-06-17 06:18:37 +02:00
FileParsers
Drop the s_m_color_rgb property from MaeWriter (#6511)
2023-08-17 05:21:50 +02:00
FilterCatalog
refactor(python): replace deprecated unittest methods (#6304)
2023-08-17 05:20:15 +02:00
Fingerprints
Fix a few broken docstrings (#6480)
2023-08-17 05:05:29 +02:00
FMCS
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
ForceFieldHelpers
Add inlines to ForceFieldHelpers header functions (#6356)
2023-06-17 06:18:20 +02:00
FragCatalog
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
GenericGroups
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MMPA
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
MolAlign
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
MolCatalog
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
MolChemicalFeatures
refactor(python): replace deprecated unittest methods (#6304)
2023-08-17 05:20:15 +02:00
MolDraw2D
Fix clash of molecule note with molecule. (Github 6397). (#6444)
2023-06-17 06:22:19 +02:00
MolEnumerator
Fixes #6432 (#6433)
2023-06-17 06:20:43 +02:00
MolHash
Fixes #6505 (#6506)
2023-08-17 05:19:49 +02:00
MolInterchange
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
MolStandardize
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
MolTransforms
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
PartialCharges
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
ReducedGraphs
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
RGroupDecomposition
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
ScaffoldNetwork
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
ShapeHelpers
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
SLNParse
refactor(python): replace deprecated unittest methods (#6304)
2023-08-17 05:20:15 +02:00
SmilesParse
Fixes #6315 (#6414)
2023-06-17 06:19:30 +02:00
StructChecker
refactor(python): replace deprecated unittest methods (#6304)
2023-08-17 05:20:15 +02:00
Subgraphs
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
Substruct
- when allowRGroups and allowOptionalAttachments are true, bonds connecting R groups to the scaffold should match single or aromatic (#6306)
2023-06-17 06:16:38 +02:00
SubstructLibrary
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
TautomerQuery
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
test_data
Fix a couple CDXML issues (#6463)
2023-08-17 05:02:50 +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
Drop the s_m_color_rgb property from MaeWriter (#6511)
2023-08-17 05:21:50 +02:00
AddHs.cpp
Fixes Issue 6437 (#6438)
2023-06-17 06:21:28 +02:00
AdjustQuery.cpp
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
Aromaticity.cpp
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
Atom.cpp
Remove check for ring information from Atom::Match (#6063)
2023-02-08 04:30:05 +01:00
Atom.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
atomic_data.cpp
Improved handling of organometallics (#6139)
2023-03-18 04:36:38 +01:00
atomic_data.h
Include element name in atomic data (#5524)
2022-09-06 14:35:29 +02:00
AtomIterators.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
AtomIterators.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Bond.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
Bond.h
add #include <utility> (#5060)
2022-03-17 04:56:34 +01:00
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
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Canon.cpp
Add canonicalization of stereo groups (enhanced stereo) (#6051)
2023-02-08 04:21:51 +01:00
Canon.h
Add canonicalization of stereo groups (enhanced stereo) (#6051)
2023-02-08 04:21:51 +01:00
catch_adjustquery.cpp
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
catch_canon.cpp
Add canonicalization of stereo groups (enhanced stereo) (#6051)
2023-02-08 04:21:51 +01:00
catch_chirality.cpp
Allow systems like C/C=N/[H] to be stereogenic with the new chirality perception (#6473)
2023-08-17 05:15:38 +02:00
catch_graphmol.cpp
Fixes Issue 6437 (#6438)
2023-06-17 06:21:28 +02:00
catch_moliterators.cpp
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
catch_organometallics.cpp
Fix _MolFileBondEndPts after dativeBondsToHaptic. (#6254)
2023-03-31 04:50:38 +02:00
catch_queries.cpp
Fixes #6106 (#6107)
2023-02-19 10:46:07 -05:00
catch_sgroups.cpp
Addresses #4434 (#4435)
2021-08-24 05:10:06 +02:00
Chirality.cpp
Minimal update to fix hang in the legacy stereo checker (#6531)
2023-08-17 05:16:33 +02:00
Chirality.h
Fixes #6239 (#6240)
2023-04-11 10:42:56 +02:00
CMakeLists.txt
Improved handling of organometallics (#6139)
2023-03-18 04:36:38 +01:00
Conformer.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Conformer.h
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
ConjugHybrid.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +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
Do not include dative bonds in ring finding by default (#6231)
2023-03-30 18:09:24 +02:00
FindStereo.cpp
Allow systems like C/C=N/[H] to be stereogenic with the new chirality perception (#6473)
2023-08-17 05:15:38 +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
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
itertest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Kekulize.cpp
Fixes #5505: problems when kekulizing molecules with query bonds (#5550)
2022-09-13 14:49:45 +02:00
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
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
MolOps.cpp
remove cleanupOrganometallics() from the default sanitization (#6292)
2023-04-14 08:49:26 +02:00
MolOps.h
remove cleanupOrganometallics() from the default sanitization (#6292)
2023-04-14 08:49:26 +02:00
molopstest.cpp
BondDir not cleared from bonds that aren't stereoactive (#6162)
2023-03-07 15:15:11 +01:00
MolPickler.cpp
Fix a problem with pickling molecules with more than 255 rings (#5992)
2023-01-30 23:24:00 -05:00
MolPickler.h
Fixes https://github.com/rdkit/rdkit/issues/4621 (#5623)
2022-10-06 16:45:14 +02:00
MonomerInfo.cpp
Fixes #4535: support operator<< for AtomPDBResidueInfo (#4564)
2021-09-28 13:40:43 -04:00
MonomerInfo.h
Fixes #4535: support operator<< for AtomPDBResidueInfo (#4564)
2021-09-28 13:40:43 -04:00
new_canon.cpp
Add canonicalization of stereo groups (enhanced stereo) (#6051)
2023-02-08 04:21:51 +01:00
new_canon.h
Add the option to wedge two bonds at chiral centers (#6108)
2023-03-11 05:25:03 +01:00
NontetrahedralStereo.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
PeriodicTable.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
PeriodicTable.h
Include element name in atomic data (#5524)
2022-09-06 14:35:29 +02:00
QueryAtom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryAtom.h
Enable optional visualization of complex query atoms in a more compact form (#6056)
2023-02-16 12:34:05 +01:00
QueryBond.cpp
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
QueryBond.h
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
QueryOps.cpp
Fixes #6106 (#6107)
2023-02-19 10:46:07 -05:00
QueryOps.h
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
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 #4071 (#4080)
2021-04-23 16:45:54 -04:00
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 (#5676)
2022-11-01 04:14:26 +01:00
Resonance.h
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
RingInfo.cpp
stop caching ring-finding results (#5955)
2023-01-11 09:32:54 -05:00
RingInfo.h
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
Rings.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
ROMol.cpp
Fix some minor leaks (#6029)
2023-01-31 17:30:34 +01:00
ROMol.h
Fix RWMol::addAtom docstring (#6477)
2023-08-17 05:04:54 +02:00
RWMol.cpp
Improved handling of organometallics (#6139)
2023-03-18 04:36:38 +01:00
RWMol.h
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +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
add info to debug (#5526)
2022-09-06 13:03:08 +02:00
StereoGroup.h
add info to debug (#5526)
2022-09-06 13:03:08 +02:00
SubstanceGroup.cpp
add info to debug (#5526)
2022-09-06 13:03:08 +02:00
SubstanceGroup.h
add info to debug (#5526)
2022-09-06 13:03:08 +02:00
test1.cpp
Fixes a couple of query-related bugs (#3398)
2020-09-17 08:16:43 +02:00
test-valgrind.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
testChirality.cpp
Drop usage of CIP information from the canonicalization code (#5385)
2022-07-13 05:40:23 +02:00
testMolBundle.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
testPickler.cpp
Reformat C/C++ code ahead of 2023.03 release (#6295)
2023-04-28 04:42:35 +02:00
testPicklerGlobalSettings.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testSGroup.cpp
Allow removal of non-special H atoms in SGroups (#5399)
2022-07-07 11:05:18 +02:00
UnitTestQueryMol.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
WedgeBonds.cpp
Fixes #6423 (#6424)
2023-06-17 06:21:00 +02:00