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8c27805fa395693bf2b71ab92fa7faea7732789c
rdkit/Code/GraphMol/Descriptors
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Rachael Pirie c651ca61de Dclv fix (#7480) 
* fix for ligand only DCLV calcs

* formatting suggestion from review

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2024-06-04 16:14:05 +02:00
..
test_data
Add Double Cubic Lattice Volume (DCLV). (#7234)
2024-03-20 13:35:54 +01:00
Wrap
Dclv fix (#7480)
2024-06-04 16:14:05 +02:00
AtomFeat.cpp
atropisomer handling added (#6903)
2023-12-22 04:58:18 +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
Fail CI builds on compiler warnings + some fixes (#6675)
2023-09-02 04:38:45 +02:00
AUTOCORR3D.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
BCUT.cpp
Fixes #6592 (#6593)
2023-08-19 08:20:06 +02:00
BCUT.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
catch_tests.cpp
Dclv fix (#7480)
2024-06-04 16:14:05 +02:00
CMakeLists.txt
Add Double Cubic Lattice Volume (DCLV). (#7234)
2024-03-20 13:35:54 +01:00
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
DCLV.cpp
Dclv fix (#7480)
2024-06-04 16:14:05 +02:00
DCLV.h
Dclv fix (#7480)
2024-06-04 16:14:05 +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
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
GETAWAY.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Lipinski.cpp
atropisomer handling added (#6903)
2023-12-22 04:58:18 +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 #5941 (#5942)
2023-01-14 08:54:30 -05:00
MolSurf.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
MORSE.cpp
clear up some compiler warnings (#6627)
2023-08-15 04:43:51 +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
OxidationNumbers.cpp
fix bond check (#6271)
2023-04-05 19:10:58 +02:00
OxidationNumbers.h
Fix oxidation numbers calculation (#6266)
2023-04-03 09:55:59 +02:00
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 some build warnings (#6618)
2023-08-11 06:04:55 +02:00
Property.cpp
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
Property.h
Run clang-tidy (modernize-pass-by-value) (#4224)
2021-06-14 06:57:08 +02:00
RDF.cpp
clear up some compiler warnings (#6627)
2023-08-15 04:43:51 +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
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
test3D.cpp
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
test3D.py
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
test.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
testATF.cpp
run clang_format (#5676)
2022-11-01 04:14:26 +01:00
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
Fixes #6592 (#6593)
2023-08-19 08:20:06 +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
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
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
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00
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