Greg Landrum c7e126b18b Merge branch 'ptosco-MMFF' ...

Conflicts:
	Code/GraphMol/Descriptors/USRDescriptor.cpp

2013-09-21 14:44:18 +02:00

..

test_data

implementation of USRCAT descriptor added

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

Wrap

USR and USRCAT updated

2013-08-28 09:18:54 +02:00

CMakeLists.txt

c++ implementation of USR descriptor added

2013-08-20 17:33:28 +02:00

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

Fixes #92

2013-08-27 05:34:30 +02:00

Crippen.h

add support for getting crippen atom type information more easily

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

Lipinski.cpp

remove some warnings from clang.

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

Lipinski.h

add some ring count descriptors

2013-02-15 06:21:08 +00:00

MolDescriptors.cpp

Fixes #56

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

MolDescriptors.h

the USR code should be included by MolDescriptors.h

2013-09-19 06:38:48 +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

Merge pull request #93 from sriniker/master

2013-08-28 01:10:01 -07:00

USRDescriptor.cpp

Update USRDescriptor.cpp

2013-09-20 05:57:52 +02:00

USRDescriptor.h

USR and USRCAT updated

2013-08-28 09:18:54 +02:00