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4b47841e906ae5d632db69e32fffeaf52235eb52
rdkit/Code/GraphMol/Wrap
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Patrick Kunzmann 4b47841e90 Fix #7112 (#8483)
2025-04-30 16:22:45 +02:00
..
test_data
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Testing/Temporary
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
Atom.cpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
Bond.cpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
Chirality.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
ChiralityOps.cpp
New version of AssignStereochemistry (#5442)
2022-09-06 12:53:02 +02:00
CMakeLists.txt
cmake cleanup (#6814)
2023-11-10 15:32:54 +01:00
CompressedSDMolSupplier.cpp
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-10 16:08:50 +02:00
Conformer.cpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
ContextManagers.h
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
EditableMol.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
ForwardSDMolSupplier.cpp
V2 API for the MolSuppliers (#7168)
2024-02-29 06:46:56 +01:00
MaeMolSupplier.cpp
V2 API for the MolSuppliers (#7168)
2024-02-29 06:46:56 +01:00
MaeWriter.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
Mol.cpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
MolBundle.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
MolOps.cpp
Clarify Docstring of molzip when called with a Single mol object (#8470)
2025-04-28 15:33:25 +02:00
MolSupplier.h
Improve MaeMolSupplier API (#6053)
2023-02-08 04:31:51 +01:00
MonomerInfo.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
MultithreadedMolSupplier.h
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
MultithreadedSDMolSupplier.cpp
remove no-op macros and dead code (pt 4) (#8037)
2025-01-26 07:49:50 +01:00
MultithreadedSmilesMolSupplier.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
PDBWriter.cpp
... and more mem errors fixed (#7924)
2024-10-25 07:01:34 +02:00
props.hpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
Queries.cpp
Expose replaceAtomWithQueryAtom to Python (#7380)
2024-05-07 06:50:59 +02:00
rdchem.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
rdchem.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
rdmolfiles.cpp
Add a custom CXSMILES feature to indicate Zero Order Bonds (#8454)
2025-04-22 09:56:58 +02:00
rdmolfiles.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdmolops.cpp
Updated code for chirality perception (#3324)
2020-09-02 15:00:29 +02:00
rdmolops.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdqueries.cpp
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
rdTrajectory.cpp
- added miising Code/GraphMol/Wrap/rdTrajectory.cpp
2016-05-11 19:56:32 +01:00
ResonanceMolSupplier.cpp
Fix #7112 (#8483)
2025-04-30 16:22:45 +02:00
RingInfo.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
rough_test.py
add StereoGroup.getBonds() to Python wrapper (#8451)
2025-04-17 16:22:22 +02:00
SDMolSupplier.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
SDWriter.cpp
... and more mem errors fixed (#7924)
2024-10-25 07:01:34 +02:00
seqs.hpp
Fixes #6208 (#6419)
2023-06-03 04:59:16 +02:00
SmilesMolSupplier.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
SmilesWriter.cpp
... and more mem errors fixed (#7924)
2024-10-25 07:01:34 +02:00
StereoGroup.cpp
add StereoGroup.getBonds() to Python wrapper (#8451)
2025-04-17 16:22:22 +02:00
SubstanceGroup.cpp
Speed up GetProp Python keyerrors (#8372)
2025-04-07 13:55:22 +02:00
substructmethods.h
- Changed all unsigned to unsigned int for clarity (#6646)
2023-08-25 06:09:19 +02:00
Table.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
TDTMolSupplier.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00
TDTWriter.cpp
... and more mem errors fixed (#7924)
2024-10-25 07:01:34 +02:00
test_cdxml.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testConformer.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testMultithreadedMolSupplier.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testPropertyLists.py
Optimize GetPropsFromDict: use tags for conversion (#6355)
2023-05-25 09:50:08 -04:00
testSGroups.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testThreads.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testTrajectory.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
Trajectory.cpp
Add Python modules to generate stubs and automatically patch docstrings (#6919)
2023-11-30 04:54:18 +01:00