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2f6bbe03b0564b8eb64b5793d22e01a066d0ac6c
rdkit/Code/GraphMol/Descriptors
History
Greg Landrum e35f7db009 Cleanup/get atoms and bonds (#9243)
2026-04-18 05:22:09 +02:00
..
test_data
DCLV updates (#8756)
2025-09-26 16:40:11 +02:00
Wrap
allow default radii in the DCLV calculation (#8836)
2025-10-11 20:35:20 +02:00
AtomFeat.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
AtomFeat.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
AUTOCORR2D.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
AUTOCORR2D.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
AUTOCORR3D.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
AUTOCORR3D.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
BCUT.cpp
Fixes #7364 (#7657)
2024-07-24 12:51:57 -04:00
BCUT.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
catch_tests.cpp
Fix SMARTS for the strict definition of rotatable bonds (#9096)
2026-02-09 17:50:12 +01:00
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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Crippen.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
Data3Ddescriptors.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
Data3Ddescriptors.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
datas.cpp
another clang-format run
2017-10-12 06:42:15 +02:00
DCLV_dots.h
DCLV updates (#8756)
2025-09-26 16:40:11 +02:00
DCLV.cpp
style: apply readability-braces-around-statements (#8136)
2026-02-09 12:10:50 +01:00
DCLV.h
allow default radii in the DCLV calculation (#8836)
2025-10-11 20:35:20 +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
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
GETAWAY.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Lipinski.cpp
Cleanup/get atoms and bonds (#9243)
2026-04-18 05:22:09 +02:00
Lipinski.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
MolData3Ddescriptors.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
MolData3Ddescriptors.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
MolDescriptors3D.h
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
MolDescriptors.cpp
Remove Descriptors as a dependency of many other RDKit libraries (#7700)
2024-08-13 13:22:43 +02:00
MolDescriptors.h
support getNumAtoms and getNumHeavyAtoms in descriptors (#4200)
2021-06-04 11:48:07 -04:00
MolSurf.cpp
Cleanup/get atoms and bonds (#9243)
2026-04-18 05:22:09 +02:00
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
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
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
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
PMI.cpp
Cleanup/get atoms and bonds (#9243)
2026-04-18 05:22:09 +02:00
PMI.h
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Property.cpp
One final round of mem errors (#7943)
2024-10-29 06:46:43 +01:00
Property.h
One final round of mem errors (#7943)
2024-10-29 06:46:43 +01:00
RDF.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
RDF.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
RegisterDescriptor.h
One final round of mem errors (#7943)
2024-10-29 06:46:43 +01:00
test3D_old.py
Numpy 2 Support (#7531)
2024-06-19 07:54:50 +02:00
test3D.cpp
Refactor iostreams includes (#8846)
2025-10-08 16:08:01 +02:00
test3D.py
Numpy 2 Support (#7531)
2024-06-19 07:54:50 +02:00
test.cpp
Fixes #8997 (#9060)
2026-01-29 12:49:21 -05:00
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
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +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
style: apply readability-braces-around-statements (#8136)
2026-02-09 12:10:50 +01:00
USRDescriptor.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
WHIM.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
WHIM.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00