Sereina Riniker e535e97d06 c++ implementation of USR descriptor added

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

..

test_data

add some ring count descriptors

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

Wrap

Fixes #43

2013-06-03 21:04:49 +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

add support for getting crippen atom type information more easily

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

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

add support for MQN descriptors. Need testing here still

2013-02-23 11:56:49 +00:00

MolSurf.cpp

clean up some compiler warnings

2011-12-31 15:58:57 +00:00

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

c++ implementation of USR descriptor added

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

USRDescriptor.cpp

c++ implementation of USR descriptor added

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

USRDescriptor.h

c++ implementation of USR descriptor added

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