pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
ba157fd3975dcbad75cf11c8cd3091f2de3053a9
rdkit/Code/GraphMol/Descriptors
History
sriniker 84d533b18c Custom property VSA (#1884) 
* Addition of CustomProp_VSA

* Small fix in CustomProp_VSA

* bins made constant in calcCustomProp_VSA

* small fix in calcCustomProp_VSA

* dependency on MolData3Ddescriptors removed
2018-06-21 05:56:49 +02:00
..
test_data
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
Wrap
Custom property VSA (#1884)
2018-06-21 05:56:49 +02:00
AUTOCORR2D.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
AUTOCORR2D.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
AUTOCORR3D.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
AUTOCORR3D.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
CMakeLists.txt
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
ConnectivityDescriptors.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
ConnectivityDescriptors.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Crippen.cpp
run clang-format with c++-11 style over that
2017-04-22 17:19:10 +02:00
Crippen.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Data3Ddescriptors.cpp
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
Data3Ddescriptors.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
datas.cpp
another clang-format run
2017-10-12 06:42:15 +02:00
EEM.cpp
Add EEM partial charges (#1828)
2018-05-07 17:48:15 +02:00
EEM.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
GETAWAY.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
GETAWAY.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Lipinski.cpp
Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
2018-01-07 14:19:47 -05:00
Lipinski.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolData3Ddescriptors.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
MolData3Ddescriptors.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolDescriptors3D.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolDescriptors.cpp
Dev/moldescriptors callables (#944)
2016-06-22 08:07:56 +02:00
MolDescriptors.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MolSurf.cpp
Custom property VSA (#1884)
2018-06-21 05:56:49 +02:00
MolSurf.h
Custom property VSA (#1884)
2018-06-21 05:56:49 +02:00
MORSE.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
MORSE.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
MQN.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
MQN.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
PBF.cpp
clang-tidy output
2017-04-22 17:09:24 +02:00
PBF.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
PMI.cpp
Fix/github1262 (#1265)
2017-01-22 05:49:52 +01:00
PMI.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
Property.cpp
Switch from boost::thread to std::thread (#1745)
2018-02-22 03:43:07 +01:00
Property.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
RDF.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
RDF.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
RegisterDescriptor.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
test3D_old.py
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
test3D.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
test3D.cpp.hold
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
test3D.py
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00
test.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testAUTOCORR2D.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testAUTOCORR3D.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testEEM.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testGETAWAY.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testMORSE.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testPBF.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testRDF.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
testRDFcustom.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
testSMWHIM.txt
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
testWHIM.cpp
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
USRDescriptor.cpp
another clang-format run
2017-10-12 06:42:15 +02:00
USRDescriptor.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00
WHIM.cpp
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
WHIM.h
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +02:00