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Release_2017_09
rdkit/Code/GraphMol/Descriptors
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Greg Landrum ed08c7d318 Fixes github #1702 (#1706) 
* Fixes #1702

* more on #1702
2018-01-20 15:07:57 +01:00
..
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
Fixes github #1702 (#1706)
2018-01-20 15:07:57 +01:00
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
Fixes github #1702 (#1706)
2018-01-20 15:07:57 +01:00
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
Fixes github #1702 (#1706)
2018-01-20 15:07:57 +01:00
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