pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
master
rdkit/Code/GraphMol/Wrap
History
Greg Landrum b50343f7f7 Do deprecations for 2026.09 release (#9213) 
* Do deprecations

* update release notes
2026-05-29 10:19:17 +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
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
Bond.cpp
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
Chirality.cpp
Do deprecations for 2026.09 release (#9213)
2026-05-29 10:19:17 +02:00
ChiralityOps.cpp
expose cleanupStereoGroups to python (#8515)
2025-05-11 05:08:38 +02:00
CMakeLists.txt
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
CompressedSDMolSupplier.cpp
Fix some more mem errors in 2024.09.1 (#7899)
2024-10-10 16:08:50 +02:00
Conformer.cpp
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +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
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
MolBundle.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
MolOps.cpp
make ringdecomposerlib a mandatory dependency (#9209)
2026-03-27 18:17:27 +01:00
MolSupplier.h
Improve MaeMolSupplier API (#6053)
2023-02-08 04:31:51 +01:00
MonomerInfo.cpp
Move some fields and methods from AtomPDBResidueInfo to base class (#8863)
2026-02-04 12:13:33 +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
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
Queries.cpp
style: apply readability-braces-around-statements (#8136)
2026-02-09 12:10:50 +01:00
rdchem.cpp
Defer numpy initialization to first use (#9127)
2026-02-23 18:42:42 +01:00
rdchem.h
Defer numpy initialization to first use (#9127)
2026-02-23 18:42:42 +01:00
rdmolfiles.cpp
Adds MolToCDXMLBlock to FileParsers (#9291)
2026-05-29 05:36:35 +02:00
rdmolfiles.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdmolops.cpp
Defer numpy initialization to first use (#9127)
2026-02-23 18:42:42 +01:00
rdmolops.h
Defer numpy initialization to first use (#9127)
2026-02-23 18:42:42 +01:00
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
make ringdecomposerlib a mandatory dependency (#9209)
2026-03-27 18:17:27 +01:00
rough_test.py
Normalize rings (#9208)
2026-04-01 05:37:02 +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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +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
Update createStereoGroup to accept bond list (#8587)
2025-06-16 06:04:34 +02:00
SubstanceGroup.cpp
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
substructmethods.h
Allow adding custom atom and bond matcher functions for substructure searching (#8994)
2025-12-12 20:03:31 +01:00
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
Adds MolToCDXMLBlock to FileParsers (#9291)
2026-05-29 05:36:35 +02:00
test_lazy_numpy.py
Defer numpy initialization to first use (#9127)
2026-02-23 18:42:42 +01:00
test_subset.py
Add extract mol fragment api (#8811)
2025-12-09 15:06:29 +01:00
testConformer.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testGetPropDefault.py
Add optional default_val parameter to GetProp() (#9242)
2026-05-06 06:09:11 +02:00
testMultithreadedMolSupplier.py
Revert "Fixes #8644 (#8768)" (#8787)
2025-09-16 16:28:01 +02:00
testPropertyLists.py
support bond property lists in SDF (#8778)
2025-09-17 16:17:12 +02:00
testSCSR.py
Add SCSR parsing to RDKit (#8147)
2025-05-14 13:37:59 +02:00
testSGroups.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
testSubstructureMatch.py
Allow adding custom atom and bond matcher functions for substructure searching (#8994)
2025-12-12 20:03:31 +01:00
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