Ricardo Rodriguez 73e91a6344 Fixes #7318 (#7319) ...

* fix hybridization for atoms with outgoing dative bonds

* expose and wrap C++ numPiElectrons

* deprecate AtomPairs.Utils.NumPiElectrons

* add & update tests

* fix draw2d test

* update expected hash

* add hybridization test

* move numPiElectrons to Atom.h

* take reference instead of ptr

2024-04-03 15:34:37 +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

Fixes #7318 (#7319)

2024-04-03 15:34:37 +02:00

Bond.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +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

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

CompressedSDMolSupplier.cpp

Improve MaeMolSupplier API (#6053)

2023-02-08 04:31:51 +01:00

Conformer.cpp

- enable building stubs in both in-tree and out-of-tree builds (#6980)

2023-12-13 04:49:34 +01:00

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 Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

MolBundle.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

MolOps.cpp

Enhance molzip to properly handle RGroupDecompositions (#7202)

2024-03-19 17:02:45 +01:00

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

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +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

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

props.hpp

switch from boost::any to std::any (#6662)

2023-08-25 17:55:33 +02:00

Queries.cpp

expose two missing queryatom types to python (#6158)

2023-03-05 05:56:37 +01:00

rdchem.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

rdchem.h

Fixes #1903 (#1971)

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

rdmolfiles.cpp

Custom decimal precision (#7229)

2024-03-17 06:03:03 +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

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

RingInfo.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

rough_test.py

Remove misleading walrus operators (#7323)

2024-04-03 06:41:35 +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

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

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

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

StereoGroup.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

SubstanceGroup.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

substructmethods.h

- Changed all unsigned to unsigned int for clarity (#6646)

2023-08-25 06:09:19 +02:00

Table.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

TDTMolSupplier.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

TDTWriter.cpp

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

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