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c02e35d4e726f5ca31ccf50df0ae2b25f74e1d22
rdkit/Code/GraphMol
History
Ric c02e35d4e7 Fixes #5142 (#5164) 
* add a test

* update more atomic num == 0 rules
2022-04-07 16:51:48 +02:00
..
Abbreviations
Fix a number of crashing bugs in the python wrappers (#4810)
2021-12-27 16:09:06 -05:00
Basement/FeatTrees
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ChemReactions
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
ChemTransforms
Add sanitize option to molzip (#5069)
2022-03-16 06:02:35 +01:00
CIPLabeler
Fixes #5142 (#5164)
2022-04-07 16:51:48 +02:00
Depictor
Add a couple of depiction helper functions and some JS bindings (#5115)
2022-03-22 14:18:30 +01:00
Deprotect
disable Info and Debug logs by default (#5065)
2022-03-12 10:04:28 +01:00
Descriptors
Fixes #5104 (#5114)
2022-03-23 08:19:15 -04:00
DistGeomHelpers
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
FileParsers
Fixes #5152 (#5153)
2022-04-04 06:07:57 +02:00
FilterCatalog
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
Fingerprints
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
FMCS
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
ForceFieldHelpers
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
FragCatalog
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
GenericGroups
Fixes crashing bug with finalSubstructChecks (#4782)
2021-12-10 08:22:59 +01:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MMPA
Fix a number of crashing bugs in the python wrappers (#4810)
2021-12-27 16:09:06 -05:00
MolAlign
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
MolCatalog
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
MolChemicalFeatures
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
MolDraw2D
Add a couple of depiction helper functions and some JS bindings (#5115)
2022-03-22 14:18:30 +01:00
MolEnumerator
disable Info and Debug logs by default (#5065)
2022-03-12 10:04:28 +01:00
MolHash
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00
MolInterchange
Fix a number of crashing bugs in the python wrappers (#4810)
2021-12-27 16:09:06 -05:00
MolStandardize
Add H and X specification to P tautomerization rules (#5077)
2022-03-14 04:41:09 +01:00
MolTransforms
Fix Flake8 erorrs (#4252)
2022-03-10 06:55:18 +01:00
PartialCharges
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ReducedGraphs
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
RGroupDecomposition
Make the RGD code work when rgroupLabelling is Isotope (#5088)
2022-03-14 04:40:22 +01:00
ScaffoldNetwork
Fix a number of crashing bugs in the python wrappers (#4810)
2021-12-27 16:09:06 -05:00
ShapeHelpers
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
SLNParse
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
SmilesParse
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
StructChecker
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Subgraphs
[ENH]: Support greater use of findAtomEnvironmentOfRadiusN() (#4970)
2022-03-09 14:01:24 +01:00
Substruct
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
SubstructLibrary
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
TautomerQuery
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
test_data
miscellaneous updates (#4284)
2021-07-13 06:57:29 +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
Fixes #4992 (#5126)
2022-03-25 16:18:42 +01:00
AddHs.cpp
fix + test (#5100)
2022-03-17 04:53:17 +01:00
AdjustQuery.cpp
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
Aromaticity.cpp
Fixes #5152 (#5153)
2022-04-04 06:07:57 +02:00
Atom.cpp
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
Atom.h
Start adding move constructors and move-assignment operators (#4909)
2022-02-09 14:20:49 +01:00
atomic_data.cpp
Fixes #3531 (#3545)
2020-11-08 07:17:37 +01:00
atomic_data.h
miscellaneous updates (#4284)
2021-07-13 06:57:29 +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
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
Canon.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
catch_adjustquery.cpp
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
catch_chirality.cpp
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00
catch_graphmol.cpp
Fix #5055 (#5071)
2022-03-09 13:55:37 +01:00
catch_main.cpp
Fixes #4508 (#4512)
2021-09-15 16:06:36 +02:00
catch_moliterators.cpp
add ROMol::atomNeighbors() and ROMol::atomBonds() (#4573)
2021-10-02 07:28:24 +02:00
catch_sgroups.cpp
Addresses #4434 (#4435)
2021-08-24 05:10:06 +02:00
Chirality.cpp
Fixes #5108 (#5113)
2022-03-23 06:09:55 +01:00
Chirality.h
AssignStereochemistry should remove nonchiral atoms from StereoGroups (#4986)
2022-02-08 05:17:34 +01:00
CMakeLists.txt
Implemented a quick fix for issue 4875 (#4876)
2022-01-14 14:05:00 +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
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
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
Fix #5055 (#5071)
2022-03-09 13:55:37 +01:00
FindStereo.cpp
Fix some problems with perception of ring chirality in spiro-linked systems (#4280)
2021-07-02 14:14:02 -04:00
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
Remove extra newline from Kekulize error message. (#5022)
2022-02-22 04:48:14 +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
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
MolOps.cpp
add ROMol::atomNeighbors() and ROMol::atomBonds() (#4573)
2021-10-02 07:28:24 +02:00
MolOps.h
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
molopstest.cpp
fix + test (#5100)
2022-03-17 04:53:17 +01:00
MolPickler.cpp
Fixes #5152 (#5153)
2022-04-04 06:07:57 +02:00
MolPickler.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +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 ROMol::atomNeighbors() and ROMol::atomBonds() (#4573)
2021-10-02 07:28:24 +02:00
new_canon.h
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
PeriodicTable.cpp
Fixes #3646 (#3653)
2020-12-17 08:34:15 -05:00
PeriodicTable.h
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
QueryAtom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryAtom.h
add #include <utility> (#5060)
2022-03-17 04:56:34 +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 #5152 (#5153)
2022-04-04 06:07:57 +02:00
QueryOps.h
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +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 #4071 (#4080)
2021-04-23 16:45:54 -04:00
resMolSupplierTest.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Resonance.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Resonance.h
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
RingInfo.cpp
Fixes #4721 (#4722)
2022-01-28 16:38:46 +01:00
RingInfo.h
Start adding move constructors and move-assignment operators (#4909)
2022-02-09 14:20:49 +01:00
Rings.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
ROMol.cpp
Fixes #4127 (#4129)
2021-05-18 15:39:15 +02:00
ROMol.h
Start adding move constructors and move-assignment operators (#4909)
2022-02-09 14:20:49 +01:00
RWMol.cpp
Fix memory safety issues found by OSS-Fuzz (#4983)
2022-02-06 05:06:38 +01:00
RWMol.h
Start adding move constructors and move-assignment operators (#4909)
2022-02-09 14:20:49 +01:00
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
lambda cleanup (#4432)
2021-08-24 10:29:31 -04:00
StereoGroup.h
Start adding move constructors and move-assignment operators (#4909)
2022-02-09 14:20:49 +01:00
SubstanceGroup.cpp
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
SubstanceGroup.h
add #include <utility> (#5060)
2022-03-17 04:56:34 +01:00
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
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testMolBundle.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
testPickler.cpp
Improve test coverage and some bug fixes (#4536)
2021-09-26 07:45:06 +02:00
testPicklerGlobalSettings.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testSGroup.cpp
Fixes #4468 and #4476 (#4482)
2021-09-05 05:43:13 +02:00
UnitTestQueryMol.py
Remove a bunch of Python2-related warts (#2315)
2019-03-06 20:43:49 -05:00