Greg Landrum 209aa69e2a Fixes #623

2015-09-22 05:00:57 -04:00

..

test_data

Fixes #351

2014-10-14 01:20:42 +02:00

Wrap

doc update

2015-09-21 16:40:23 +02:00

CMakeLists.txt

add thread libs to a couple of tests

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

ConnectivityDescriptors.cpp

and fix ChiNn too (#463)

2015-03-26 08:41:09 -04:00

ConnectivityDescriptors.h

update version of the Chi descriptors

2015-03-26 08:42:54 -04:00

Crippen.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

Crippen.h

add support for getting crippen atom type information more easily

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

Lipinski.cpp

calculate numSpiro and numBridgehead in C++

2015-09-21 13:48:33 +02:00

Lipinski.h

calculate numSpiro and numBridgehead in C++

2015-09-21 13:48:33 +02:00

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

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolSurf.h

move the _VSA descriptors into C++

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

MQN.cpp

Fixes #623

2015-09-22 05:00:57 -04:00

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

Fixes #623

2015-09-22 05:00:57 -04:00