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6fbcaef1359753b3fcc9c274a581aad4e43efd2e
rdkit/Code/GraphMol
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Ric 6fbcaef135 Fixes #4498 (#4499) 
* add fix

* add test

* change fix

* Update Code/GraphMol/FMCS/MaximumCommonSubgraph.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2021-09-13 17:17:29 +02:00
..
Abbreviations
lambda cleanup (#4432)
2021-08-24 10:29:31 -04:00
Basement/FeatTrees
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ChemReactions
lambda cleanup (#4432)
2021-08-24 10:29:31 -04:00
ChemTransforms
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
CIPLabeler
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Depictor
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Deprotect
Addresses #4425 (#4426)
2021-08-20 11:23:39 +02:00
Descriptors
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
DistGeomHelpers
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
FileParsers
Fixes #4468 and #4476 (#4482)
2021-09-05 05:43:13 +02:00
FilterCatalog
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Fingerprints
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
FMCS
Fixes #4498 (#4499)
2021-09-13 17:17:29 +02:00
ForceFieldHelpers
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
FragCatalog
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
libs
Unset executable flag
2019-10-10 20:18:43 +09:00
MMPA
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolAlign
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
MolCatalog
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolChemicalFeatures
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolDraw2D
Fixes #4496 (#4497)
2021-09-13 04:54:26 +02:00
MolEnumerator
Fixes #4382 and #4381: two Enumeration related bugs (#4383)
2021-08-05 05:10:53 +02:00
MolHash
- removed spurious dllexport on enums (#4353)
2021-07-27 18:06:51 +02:00
MolInterchange
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolStandardize
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolTransforms
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
PartialCharges
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
ReducedGraphs
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
RGroupDecomposition
Addresses #4425 (#4426)
2021-08-20 11:23:39 +02:00
ScaffoldNetwork
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
ShapeHelpers
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
SLNParse
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
SmilesParse
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
StructChecker
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Subgraphs
cleanup a bunch of compiler warnings (#3849)
2021-02-26 05:10:02 +01:00
Substruct
Fixes RDK_BUILD_THREADSAFE_SSS=OFF build (#4349)
2021-07-23 14:25:25 +02:00
SubstructLibrary
SubstructLibrary improvements (#4403)
2021-08-24 05:02:41 +02:00
TautomerQuery
Addresses #4425 (#4426)
2021-08-20 11:23:39 +02:00
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-tidy (modernize-pass-by-value) (#4224)
2021-06-14 06:57:08 +02:00
Wrap
Fixes #4468 and #4476 (#4482)
2021-09-05 05:43:13 +02:00
AddHs.cpp
Make sure that added R-groups have non-zero coordinates (#3877)
2021-03-19 08:17:56 +01:00
AdjustQuery.cpp
all tests now passing
2020-12-08 15:39:45 +01:00
Aromaticity.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Atom.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Atom.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
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-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
AtomIterators.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Bond.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Bond.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
BondIterators.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
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
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Canon.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
catch_adjustquery.cpp
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
catch_chirality.cpp
Fix some problems with perception of ring chirality in spiro-linked systems (#4280)
2021-07-02 14:14:02 -04:00
catch_graphmol.cpp
Fixes #4496 (#4497)
2021-09-13 04:54:26 +02:00
catch_main.cpp
Parse and handle the stereoCare or STBOX flags in CTABs (#2917)
2020-02-03 15:55:57 -05:00
catch_sgroups.cpp
Addresses #4434 (#4435)
2021-08-24 05:10:06 +02:00
Chirality.cpp
Fixes #4494 (#4495)
2021-09-13 04:39:55 +02:00
Chirality.h
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
CMakeLists.txt
Clean up CMake files (#3417)
2020-11-28 08:00:39 +01:00
Conformer.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Conformer.h
miscellaneous updates (#4284)
2021-07-13 06:57:29 +02:00
ConjugHybrid.cpp
Stop trying to assign hybridization to actinides (#3281)
2020-07-25 05:04:54 +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
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
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
first pass, using google style
2015-11-14 14:58:11 +01:00
GraphMol.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
hanoitest.cpp
Fixes some problems with findPotentialStereo() (#3499)
2020-10-17 04:35:58 +02:00
itertest.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Kekulize.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
Matrices.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
memtest1.cpp
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
MolBundle.h
miscellaneous updates (#4284)
2021-07-13 06:57:29 +02:00
MolDiscriminators.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolOps.cpp
Fixes #3330 (#3869)
2021-03-05 19:59:37 -05:00
MolOps.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
molopstest.cpp
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
MolPickler.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MolPickler.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
MonomerInfo.h
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
new_canon.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
new_canon.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
PeriodicTable.cpp
Fixes #3646 (#3653)
2020-12-17 08:34:15 -05:00
PeriodicTable.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
QueryAtom.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
QueryAtom.h
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
QueryBond.cpp
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
QueryBond.h
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
QueryOps.cpp
Fixes #4496 (#4497)
2021-09-13 04:54:26 +02:00
QueryOps.h
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +02:00
querytest.cpp
Fixes github #4311 (#4312)
2021-07-09 15:06:54 +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-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
Resonance.cpp
miscellaneous updates (#4284)
2021-07-13 06:57:29 +02:00
Resonance.h
- fixed #3349 (#3354)
2020-09-02 04:51:20 +02:00
RingInfo.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
RingInfo.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
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
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
RWMol.cpp
Fixes #4468 and #4476 (#4482)
2021-09-05 05:43:13 +02:00
RWMol.h
Fixes #4468 and #4476 (#4482)
2021-09-05 05:43:13 +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
lambda cleanup (#4432)
2021-08-24 10:29:31 -04:00
StereoGroup.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
SubstanceGroup.cpp
lambda cleanup (#4432)
2021-08-24 10:29:31 -04:00
SubstanceGroup.h
miscellaneous updates (#4284)
2021-07-13 06:57:29 +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
Fixes #4494 (#4495)
2021-09-13 04:39:55 +02:00
testMolBundle.cpp
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
testPickler.cpp
Allow partial deserialization of molecules (#4040)
2021-04-24 07:22:55 +02:00
testPicklerGlobalSettings.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +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