Brian Cole 902a7b81bb Wrap DetectBondStereoChemistry in python (#1156) ...

* Expose RDKit's DetectBondStereoChemistry to python.

* Adding a test case for DetectBondStereoChemistry from python.

This test case ensures a new molecule can be constructed from scratch
and DetectBondStereoChemistry detects the correct bond stereo from the
3D coordinates alone.

2016-11-10 21:41:25 +01:00

..

Avalon

initial addition of avalontoolkit support

2011-12-23 06:17:39 +00:00

Chem

Wrap DetectBondStereoChemistry in python (#1156)

2016-11-10 21:41:25 +01:00

DataManip

Issue1071/yapf (#1078)

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

DataStructs

replace six import with rdkit.six

2016-11-09 07:24:10 +00:00

Dbase

Replace has_key use in Python (#issue1042) (#1132)

2016-10-29 04:41:57 +02:00

DistanceGeometry

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

ForceField

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

Geometry

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

ML

Fixes #1061 (#1099)

2016-10-14 10:45:37 -04:00

Numerics

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

SimDivFilters

Issue1071/yapf (#1078)

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

sping

Replace has_key use in Python (#issue1042) (#1132)

2016-10-29 04:41:57 +02:00

utils

Issue1071/yapf (#1078)

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

VLib

Issue1071/yapf (#1078)

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

__init__.py

Issue1071/yapf (#1078)

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

_py2_pickle.py

Issue1071/yapf (#1078)

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

CMakeLists.txt

patch from Riccardo Vianello to improve install

2010-07-27 04:57:59 +00:00

epydoc.config

remove deprecated modules from epydoc config

2015-02-22 16:48:35 +01:00

RDConfig.py

Issue1071/yapf (#1078)

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

RDLogger.py

Issue1071/yapf (#1078)

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

RDRandom.py

Issue1071/yapf (#1078)

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

six.py

Issue1071/yapf (#1078)

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

test_list.py

Issue1071/yapf (#1078)

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

TestRunner.py

Script PythonFormat uses yapf to check the formatting of Python files

2016-10-29 17:13:13 -04:00