Greg Landrum fb2c546948 Fix/github1262 (#1265) ...

* fix for calculation of prinicipal moments of inertia

* fix a typo
update expected values

* PMI and NPR tests working

* cleanup some of the other descriptors and tests

* Test against Moments.py descriptors

* add new tests from Brian

* remove some warnings

2017-01-22 05:49:52 +01:00

..

test_data

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

Wrap

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

CMakeLists.txt

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

ConnectivityDescriptors.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

ConnectivityDescriptors.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Crippen.cpp

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

Crippen.h

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

Lipinski.cpp

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

Lipinski.h

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

MolDescriptors3D.h

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

MolDescriptors.cpp

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

MolDescriptors.h

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

MolSurf.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

MolSurf.h

first pass, using google style

2015-11-14 14:58:11 +01:00

MQN.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

MQN.h

first pass, using google style

2015-11-14 14:58:11 +01:00

PBF.cpp

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

PBF.h

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00

PMI.cpp

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

PMI.h

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

Property.cpp

Get this building with RDK_THREADSAFE_SSS OFF

2016-06-22 16:50:22 +02:00

Property.h

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

RegisterDescriptor.h

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

test3D.cpp

Fix/github1262 (#1265)

2017-01-22 05:49:52 +01:00

test_list.py

Issue1071/yapf (#1078)

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

test.cpp

Dev/moldescriptors callables (#944)

2016-06-22 08:07:56 +02:00

testPBF.cpp

Add some 3D molecular descriptors (#1084)

2016-10-10 08:34:08 -04:00