Ricardo Rodriguez 73e91a6344 Fixes #7318 (#7319) ...

* fix hybridization for atoms with outgoing dative bonds

* expose and wrap C++ numPiElectrons

* deprecate AtomPairs.Utils.NumPiElectrons

* add & update tests

* fix draw2d test

* update expected hash

* add hybridization test

* move numPiElectrons to Atom.h

* take reference instead of ptr

2024-04-03 15:34:37 +02:00

..

test_data

Add Double Cubic Lattice Volume (DCLV). (#7234)

2024-03-20 13:35:54 +01:00

Wrap

Fixes #7318 (#7319)

2024-04-03 15:34:37 +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

Add Double Cubic Lattice Volume (DCLV). (#7234)

2024-03-20 13:35:54 +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

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

fix a leak in the new DCLV code (#7279)

2024-03-21 12:56:41 +01:00

DCLV.h

fix a leak in the new DCLV code (#7279)

2024-03-21 12:56:41 +01:00

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