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99aa358fe024a7bf198449eadbd7f2e6da3fa433
rdkit/Code/GraphMol/Wrap
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Greg Landrum 99aa358fe0 make it easy to create DAT SGroups from Python (#5544)
2022-09-09 15:20:11 +02:00
..
test_data
Fixes #3553 (#3554)
2020-11-09 08:06:14 -05:00
Atom.cpp
Initial support for non-tetrahedral stereochemistry (#5084)
2022-05-20 09:07:16 +02:00
Bond.cpp
Python wrapper: SetQuery and ExpandQuery for bonds (#3172)
2020-05-19 09:16:43 +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
Move MolToSVG() to rdkit.Chem.Draw (Addresses #3694) (#3696)
2021-01-07 08:51:45 +01:00
CompressedSDMolSupplier.cpp
add header (#3716)
2021-01-12 06:31:16 +01:00
Conformer.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ContextManagers.h
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
EditableMol.cpp
fixed AddBond documentation (#4142)
2021-05-18 13:19:31 +02:00
ForwardSDMolSupplier.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
MaeMolSupplier.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
Mol.cpp
Add support for Beilstein generics when doing substructure queries (#4673)
2021-12-01 06:01:53 +01:00
MolBundle.cpp
Support enumerating some mol file features into MolBundles (#3257)
2020-07-11 12:54:23 +02:00
MolOps.cpp
remove spurious doxygen tag (#5488)
2022-08-29 17:36:33 +02:00
MolSupplier.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
MonomerInfo.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
MultithreadedMolSupplier.h
[GSoC-2020] Generalized and Multithreaded File Reader (#3363)
2020-10-09 04:31:05 +02:00
MultithreadedSDMolSupplier.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
MultithreadedSmilesMolSupplier.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
PDBWriter.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
props.hpp
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
Queries.cpp
Fixes #3198 (#3200)
2020-05-30 10:58:20 -04:00
rdchem.cpp
Support for logging via Python's logging module. (#4846)
2022-01-24 04:49:27 +01:00
rdchem.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
rdmolfiles.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +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
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
RingInfo.cpp
Fixes #4721 (#4722)
2022-01-28 16:38:46 +01:00
rough_test.py
Include element name in atomic data (#5524)
2022-09-06 14:35:29 +02:00
SDMolSupplier.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
SDWriter.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
seqs.hpp
miscellaneous updates (#4284)
2021-07-13 06:57:29 +02:00
SmilesMolSupplier.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
SmilesWriter.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
StereoGroup.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
SubstanceGroup.cpp
make it easy to create DAT SGroups from Python (#5544)
2022-09-09 15:20:11 +02:00
substructmethods.h
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
Table.cpp
Include element name in atomic data (#5524)
2022-09-06 14:35:29 +02:00
TDTMolSupplier.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
TDTWriter.cpp
Support context managers for mol Suppliers and Writers (#3704)
2021-01-11 05:52:57 +01:00
testConformer.py
Fixes #3492 (#3527)
2020-11-03 06:35:07 +01:00
testMultithreadedMolSupplier.py
include context managers for the multithreaded suppliers too (#3920)
2021-03-15 11:09:22 -04:00
testPropertyLists.py
Fix/rdprop integer conversions (#4194)
2021-06-08 04:19:35 +02:00
testSGroups.py
make it easy to create DAT SGroups from Python (#5544)
2022-09-09 15:20:11 +02:00
testThreads.py
Support for logging via Python's logging module. (#4846)
2022-01-24 04:49:27 +01:00
testTrajectory.py
Fix Flake8 erorrs (#4252)
2022-03-10 06:55:18 +01:00
Trajectory.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00