Greg Landrum 6372a7b201 Do deprecations for the 2023.03 release (#5675) ...

* remove SmilesParserParams::useLegacyStereo

* MinimalLib JS deprecations

* PandasTools deprecations

* update release notes

2022-11-01 13:29:58 +01:00

..

test_data

cdxml parser (#5273)

2022-09-28 05:49:27 +02:00

Atom.cpp

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

Bond.cpp

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

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

cdxml parser (#5273)

2022-09-28 05:49:27 +02:00

CompressedSDMolSupplier.cpp

add header (#3716)

2021-01-12 06:31:16 +01:00

Conformer.cpp

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

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

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

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

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

rdchem.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

rdmolfiles.cpp

Do deprecations for the 2023.03 release (#5675)

2022-11-01 13:29:58 +01:00

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 (#5676)

2022-11-01 04:14:26 +01:00

RingInfo.cpp

Fixes #4721 (#4722)

2022-01-28 16:38:46 +01:00

rough_test.py

Fix a hang in ResonanceMolSupplier when the computed ceMap is empty (#5701)

2022-10-28 19:47:06 +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

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

substructmethods.h

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

Table.cpp

run clang_format (#5676)

2022-11-01 04:14:26 +01:00

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

test_cdxml.py

cdxml parser (#5273)

2022-09-28 05:49:27 +02:00

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