rdkit

test_data

Remove a bunch of Python2-related warts (#2315 )

2019-03-06 20:43:49 -05:00

Atom.cpp

Add ExplicitBitVect prop and query (#2384 )

2019-04-03 04:46:14 +02:00

Bond.cpp

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

CMakeLists.txt

- avoid a build failure on Windows (#2399 )

2019-04-07 11:38:26 +02:00

CompressedSDMolSupplier.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

Conformer.cpp

Conformer GetPos returns a numpy array rather than a tuple of tuples (#1087 )

2016-10-14 05:02:59 +02:00

EditableMol.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

ForwardSDMolSupplier.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

MaeMolSupplier.cpp

Merge branch 'doc-update' of https://github.com/greglandrum/rdkit into greglandrum-doc-update

2019-03-07 21:15:00 +01:00

Mol.cpp

Add options for substructure searching (#2254 )

2019-02-08 09:10:10 -05:00

MolBundle.cpp

Add options for substructure searching (#2254 )

2019-02-08 09:10:10 -05:00

MolOps.cpp

#2329 wrap detect atom stereochemistry (#2351 )

2019-03-19 10:54:28 +01:00

MolSupplier.h

clang-tidy-7 pass (#2408 )

2019-04-16 12:05:47 -04:00

MonomerInfo.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

PDBWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

props.hpp

Add Properties interface to ChemicalReactions (#1848 )

2018-05-05 04:39:10 +02:00

Queries.cpp

Add ExplicitBitVect prop and query (#2384 )

2019-04-03 04:46:14 +02:00

rdchem.cpp

Add a read-only Python wrapper for SGroups (#2343 )

2019-03-15 08:50:32 -04:00

rdchem.h

Fixes #1903 (#1971 )

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

rdmolfiles.cpp

Merge branch 'doc-update' of https://github.com/greglandrum/rdkit into greglandrum-doc-update

2019-03-07 21:15:00 +01:00

rdmolfiles.h

Fixes #1903 (#1971 )

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

rdmolops.cpp

add some additional parameters tests to python wrapper;

2016-11-06 10:09:57 +01:00

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

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

RingInfo.cpp

Expose Min Rings functions from RingInfo object (#1859 )

2018-05-10 05:03:38 +02:00

rough_test.py

Add ExplicitBitVect prop and query (#2384 )

2019-04-03 04:46:14 +02:00

SDMolSupplier.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

SDWriter.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

seqs.hpp

Fix/github1366 (#1382 )

2017-03-28 16:01:36 -04:00

SmilesMolSupplier.cpp

update docstrings in the wrappers too

2019-03-05 11:40:28 +01:00

SmilesWriter.cpp

Make the defaults for some functions less error prone. (#1690 )

2017-12-22 08:09:36 -05:00

StereoGroup.cpp

Enhanced stereo python issue 2108 (#2121 )

2018-10-25 04:58:02 +02:00

SubstanceGroup.cpp

rename SGroup -> SubstanceGroup (#2375 )

2019-03-30 14:53:24 -04:00

substructmethods.h

Build warnings revisited (#2318 )

2019-03-08 16:42:54 +01:00

Table.cpp

Add python wraps (#1259 )

2017-01-16 10:16:48 +01:00

TDTMolSupplier.cpp

Merge branch 'doc-update' of https://github.com/greglandrum/rdkit into greglandrum-doc-update

2019-03-07 21:15:00 +01:00

TDTWriter.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00

test_list.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

testConformer.py

yapf formatting of recent changes to Python code in rdkit and Code

2016-10-24 11:57:08 -04:00

testPropertyLists.py

support reading/writing atom props from SD files (#2297 )

2019-03-03 13:17:13 -05:00

testSGroups.py

rename SGroup -> SubstanceGroup (#2375 )

2019-03-30 14:53:24 -04:00

testThreads.py

Remove a bunch of Python2-related warts (#2315 )

2019-03-06 20:43:49 -05:00

testTrajectory.py

Remove a bunch of Python2-related warts (#2315 )

2019-03-06 20:43:49 -05:00

Trajectory.cpp

clang-tidy output

2017-04-22 17:09:24 +02:00