Riccardo Vianello 3358ec5925 initial set of changes introducing python3 support

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

..

test_data

implementation of USRCAT descriptor added

2013-08-22 14:56:00 +02:00

Wrap

initial set of changes introducing python3 support

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

CMakeLists.txt

add thread libs to a couple of tests

2014-01-25 05:58:51 +00:00

ConnectivityDescriptors.cpp

fix github issue 23 and fix the setProp call that led to it in the first place

2013-04-25 04:02:49 +00:00

ConnectivityDescriptors.h

support getting atom contributions to hkAlpha; support chiral flags for torsions and atom pair fingerprints

2013-04-07 23:40:17 +00:00

Crippen.cpp

- Fixed a bug in Code/GraphMol/MolAlign/testMolAlign.cpp which caused

2014-01-24 14:20:34 +01:00

Crippen.h

add support for getting crippen atom type information more easily

2013-01-16 12:51:56 +00:00

Lipinski.cpp

code cleanup: removing compiler warnings

2014-05-08 06:06:07 +02:00

Lipinski.h

backup commit

2014-02-12 11:32:09 +01:00

MolDescriptors.cpp

Fixes #56

2013-06-22 06:01:55 -04:00

MolDescriptors.h

remove USR and USRCAT implementation

2013-10-06 07:12:24 +02:00

MolSurf.cpp

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

MolSurf.h

move the _VSA descriptors into C++

2011-03-21 05:02:12 +00:00

MQN.cpp

remove some warnings from clang.

2013-03-29 17:22:28 +00:00

MQN.h

basic test for the MQN descriptors

2013-02-23 17:17:56 +00:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

test.cpp

passes C++ and python tests

2014-02-23 07:49:46 +01:00