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df609d45f80032bc64b9461dbab595db4eed2b9d
rdkit/Code/GraphMol/Descriptors
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guillaume godin df609d45f8 Add CoulombMat calculator (#2993) 
* Coulomb Mat v0.1 issue on linux

* use static 3D molecule instead of generating 3D conf for testing

* fix tokenize

* fix issue removeHs

* update test for sdf 3D molecule

* strip things back to just do the basic coulomb matrix

* add RDKIT_DESCRIPTORS_EXPORT

* fix 3 typos and a missing const

* Update rdMolDescriptors.cpp

Co-authored-by: greg landrum <greg.landrum@gmail.com>
Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
2020-03-15 17:38:21 +01:00
..
test_data
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
Wrap
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
AtomFeat.cpp
Atom Features (#2988)
2020-03-09 15:25:14 +01:00
AtomFeat.h
Atom Features (#2988)
2020-03-09 15:25:14 +01:00
AUTOCORR2D.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +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
Add BCUT 2D descriptors (#2957)
2020-02-23 16:09:36 +01:00
BCUT.h
Add BCUT 2D descriptors (#2957)
2020-02-23 16:09:36 +01:00
CMakeLists.txt
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
ConnectivityDescriptors.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
ConnectivityDescriptors.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
CoulombMat.cpp
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
CoulombMat.h
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
Crippen.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Crippen.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
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-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
EEM.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
GETAWAY.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
GETAWAY.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
Lipinski.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Lipinski.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
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
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
MolDescriptors.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MolSurf.cpp
Fixes #2948 (#2950)
2020-02-19 07:31:43 -05:00
MolSurf.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
MORSE.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
MORSE.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MQN.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
MQN.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
PBF.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
PBF.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
PMI.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
PMI.h
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
Property.cpp
Switch from boost::thread to std::thread (#1745)
2018-02-22 03:43:07 +01:00
Property.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
RDF.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
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.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.cpp
Fixes #2948 (#2950)
2020-02-19 07:31:43 -05:00
testATF.cpp
Atom Features (#2988)
2020-03-09 15:25:14 +01:00
testAUTOCORR2D.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testAUTOCORR3D.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testBCUT.cpp
Add BCUT 2D descriptors (#2957)
2020-02-23 16:09:36 +01:00
testCoulombMat.cpp
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
testEEM.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
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
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
testRDF.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -04:00
testRDFcustom.cpp
Address compile warnings & trivial improvements (#2097)
2018-10-12 06:39:32 -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
another clang-format run
2017-10-12 06:42:15 +02:00
USRDescriptor.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
WHIM.cpp
cleanup of the SMILES/SMARTS parsing and writing code (#2912)
2020-01-29 15:13:39 +01:00
WHIM.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00