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4352b38574bea641f8732220262fab5a4dfe84d2
rdkit/Code/GraphMol
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David Cosgrove 4352b38574 Add draw option to force use of wedge information in MolBlock if pres… (#5417) 
* Add draw option to force use of wedge information in MolBlock if present.

* Add check_file_hash.

* Move reapplyMolBlockWedging to MolFileStereochem and test case.
Expose to Python as ReapplyMolBlockWedging.

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
2022-07-11 13:52:58 +02:00
..
Abbreviations
Expose mappings of atom/bond indices abbreviated mol->original mol (#5300)
2022-05-20 06:28:02 +02:00
Basement/FeatTrees
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ChemReactions
Fixes #5324 (#5355)
2022-06-18 09:06:08 +02:00
ChemTransforms
Fix segfault in mol zip (#5338)
2022-06-01 05:06:34 +02:00
CIPLabeler
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
Depictor
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
Deprotect
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
Descriptors
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
DistGeomHelpers
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
FileParsers
Add draw option to force use of wedge information in MolBlock if pres… (#5417)
2022-07-11 13:52:58 +02:00
FilterCatalog
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
Fingerprints
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
FMCS
fix potential bug (#5205)
2022-04-17 05:22:50 +02:00
ForceFieldHelpers
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
FragCatalog
Fix typo: quarternary --> quaternary (#5243)
2022-04-29 08:09:34 +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
Fix a number of crashing bugs in the python wrappers (#4810)
2021-12-27 16:09:06 -05:00
MolAlign
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
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 draw option to force use of wedge information in MolBlock if pres… (#5417)
2022-07-11 13:52:58 +02:00
MolEnumerator
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
MolHash
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
MolInterchange
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
MolStandardize
Fix a couple of problems with MolStandardize (#5319)
2022-05-30 06:00:09 +02:00
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
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
ScaffoldNetwork
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
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
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
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
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
SubstructLibrary
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
TautomerQuery
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
test_data
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +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
Add draw option to force use of wedge information in MolBlock if pres… (#5417)
2022-07-11 13:52:58 +02:00
AddHs.cpp
Allow removal of non-special H atoms in SGroups (#5399)
2022-07-07 11:05:18 +02:00
AdjustQuery.cpp
Fixes #4789 (#4790)
2021-12-13 14:15:26 +01:00
Aromaticity.cpp
Fix performance issue in RingUtils::checkFused that slowed down sanitization (#5410)
2022-07-08 05:19:22 +02:00
Atom.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
Atom.h
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +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-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
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
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
Fixes #5403 (#5407)
2022-07-07 14:42:28 +02:00
catch_graphmol.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +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 #5307 (#5310)
2022-06-09 06:11:17 +02:00
Chirality.h
Add a global feature flag to enable the "new" stereo perception code (#5309)
2022-05-27 16:52:59 +02:00
CMakeLists.txt
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
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
Move to C++17 (#5155)
2022-04-12 13:53:07 +02:00
FindStereo.cpp
Fixes #5403 (#5407)
2022-07-07 14:42:28 +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
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
Allow removal of non-special H atoms in SGroups (#5399)
2022-07-07 11:05:18 +02:00
molopstest.cpp
fix + test (#5100)
2022-03-17 04:53:17 +01:00
MolPickler.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +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
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
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
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
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Resonance.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +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
add boost::serialization support to ROMol (#5249)
2022-05-07 11:11:53 +02:00
ROMol.h
add boost::serialization support to ROMol (#5249)
2022-05-07 11:11:53 +02:00
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
Allow removal of non-special H atoms in SGroups (#5399)
2022-07-07 11:05:18 +02:00
SubstanceGroup.h
Allow removal of non-special H atoms in SGroups (#5399)
2022-07-07 11:05:18 +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
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
add boost::serialization support to ROMol (#5249)
2022-05-07 11:11:53 +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
Remove a bunch of Python2-related warts (#2315)
2019-03-06 20:43:49 -05:00