rdkit

test_data

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

Wrap

Fix #1466 (#1524 )

2017-08-12 12:47:00 -04:00

AUTOCORR2D.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

AUTOCORR2D.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

AUTOCORR3D.cpp

switch to using boost::isnan instead of std::isnan, which does not exist in MSVC2010 (#1598 )

2017-10-02 05:02:26 +02:00

AUTOCORR3D.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

CMakeLists.txt

assorted fixes to get the current master branch to build on Windows (#1495 )

2017-07-18 08:04:23 +02:00

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

Data3Ddescriptors.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

Data3Ddescriptors.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

datas.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

GETAWAY.cpp

get the new code building with the old compiler (#1601 )

2017-10-02 09:37:18 +02:00

GETAWAY.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

Lipinski.cpp

Dev/moldescriptors callables (#944 )

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

Lipinski.h

Add feature for #1375 (#1384 )

2017-03-28 16:02:21 -04:00

MolData3Ddescriptors.cpp

get the new code building with the old compiler (#1601 )

2017-10-02 09:37:18 +02:00

MolData3Ddescriptors.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

MolDescriptors3D.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

MolDescriptors.cpp

Dev/moldescriptors callables (#944 )

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

MolDescriptors.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +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

MORSE.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

MORSE.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

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

RDF.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

RDF.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

RegisterDescriptor.h

Dev/moldescriptors callables (#944 )

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

test3D_old.py

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

test3D.cpp

Fix/github1262 (#1265 )

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

test3D.py

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

test_list.py

Issue1071/yapf (#1078 )

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

test.cpp

Bring back USR and USRCAT descriptors (#1417 )

2017-05-24 16:37:25 -04:00

testAUTOCORR2D.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testAUTOCORR3D.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testGETAWAY.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testMORSE.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testPBF.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testRDF.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testSMWHIM.txt

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

testWHIM.cpp

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00

USRDescriptor.cpp

Bring back USR and USRCAT descriptors (#1417 )

2017-05-24 16:37:25 -04:00

USRDescriptor.h

Bring back USR and USRCAT descriptors (#1417 )

2017-05-24 16:37:25 -04:00

WHIM.cpp

get the new code building with the old compiler (#1601 )

2017-10-02 09:37:18 +02:00

WHIM.h

Add a collection of new 3D descriptors (#1467 )

2017-06-27 18:57:10 +02:00