pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-05 22:04:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
4bbbc6611dbe4bf05ed36ea795b3c6dc39bbdebc
rdkit/Code/GraphMol/Descriptors
History
Eisuke Kawashima 11532089de Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
..
test_data
miscellaneous updates (#4284)
2021-07-13 06:57:29 +02:00
Wrap
support getNumAtoms and getNumHeavyAtoms in descriptors (#4200)
2021-06-04 11:48:07 -04:00
AtomFeat.cpp
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
AtomFeat.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
AUTOCORR2D.cpp
Fixes #3806 (#3823)
2021-02-22 13:32:17 +01:00
AUTOCORR2D.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
AUTOCORR3D.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
AUTOCORR3D.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
BCUT.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
BCUT.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
catch_tests.cpp
support getNumAtoms and getNumHeavyAtoms in descriptors (#4200)
2021-06-04 11:48:07 -04:00
CMakeLists.txt
Fixes #4167 (#4174)
2021-05-27 07:30:06 -04:00
ConnectivityDescriptors.cpp
Add Kier Phi descriptor (#3864)
2021-03-06 09:40:27 -05:00
ConnectivityDescriptors.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
CoulombMat.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
CoulombMat.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Crippen.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Crippen.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Data3Ddescriptors.cpp
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
Data3Ddescriptors.h
Fixes #1903 (#1971)
2018-07-25 09:14:17 +02:00
datas.cpp
another clang-format run
2017-10-12 06:42:15 +02:00
EEM.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
EEM.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
GETAWAY.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
GETAWAY.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Lipinski.cpp
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
Lipinski.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
MolData3Ddescriptors.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
MolData3Ddescriptors.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MolDescriptors3D.h
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
MolDescriptors.cpp
support getNumAtoms and getNumHeavyAtoms in descriptors (#4200)
2021-06-04 11:48:07 -04:00
MolDescriptors.h
support getNumAtoms and getNumHeavyAtoms in descriptors (#4200)
2021-06-04 11:48:07 -04:00
MolSurf.cpp
Fixes #2948 (#2950)
2020-02-19 07:31:43 -05:00
MolSurf.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
MORSE.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
MORSE.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MQN.cpp
Swap from RDUNUSED_PARAM to unnamed parameters (#4433)
2021-08-24 17:19:46 -04:00
MQN.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
PBF.cpp
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
PBF.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
PMI.cpp
Fixes #4167 (#4174)
2021-05-27 07:30:06 -04:00
PMI.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
Property.cpp
restore exactmw (#4209)
2021-06-05 07:26:25 +02:00
Property.h
Run clang-tidy (modernize-pass-by-value) (#4224)
2021-06-14 06:57:08 +02:00
RDF.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
RDF.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
RegisterDescriptor.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
test3D_old.py
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
test3D.cpp
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
test3D.py
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
test.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testATF.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testAUTOCORR2D.cpp
Fixes #3806 (#3823)
2021-02-22 13:32:17 +01:00
testAUTOCORR3D.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testBCUT.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testCoulombMat.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testEEM.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testGETAWAY.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testMORSE.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testPBF.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testRDF.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testRDFcustom.cpp
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
testSMWHIM.txt
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
testWHIM.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
USRDescriptor.cpp
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
USRDescriptor.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
WHIM.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
WHIM.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00