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

..

testData

forgot to add the test files

2016-03-15 02:51:20 -07:00

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

Wrap

fix GCC 13.2 warnings about redundant move in return statement (#7029)

2024-01-09 09:29:33 +01:00

AtomPairGenerator.cpp

Fix some minor leaks (#6029)

2023-01-31 17:30:34 +01:00

AtomPairGenerator.h

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

AtomPairs.cpp

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

AtomPairs.h

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

catch_tests.cpp

Fixes #7318 (#7319)

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

CMakeLists.txt

add includeRedundantEnvironments support to GetMorganGenerator (#5732)

2022-11-07 17:49:40 +01:00

FingerprintGenerator.cpp

Add (multithreaded) functions to the fingerprint generators for calculating multiple fingeprints in one call (#6910)

2023-11-24 17:57:33 +01:00

FingerprintGenerator.h

Add (multithreaded) functions to the fingerprint generators for calculating multiple fingeprints in one call (#6910)

2023-11-24 17:57:33 +01:00

Fingerprints.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Fingerprints.h

add support for generating pattern fps for MolBundles (#3665)

2020-12-29 07:33:09 +01:00

FingerprintUtil.cpp

Fixes #7318 (#7319)

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

FingerprintUtil.h

Fixes #7318 (#7319)

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

fpgen_catch_tests.cpp

Add (multithreaded) functions to the fingerprint generators for calculating multiple fingeprints in one call (#6910)

2023-11-24 17:57:33 +01:00

MACCS.cpp

avoid leaking memory in case exceptions are thrown while generating FPs (#6630)

2023-08-15 04:59:14 +02:00

MACCS.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

MHFP.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

MHFP.h

Fix computation of distance betwen MHFP fingerprints (#5920)

2023-01-24 05:38:51 +01:00

MorganFingerprints.cpp

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

MorganFingerprints.h

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

MorganGenerator.cpp

avoid leaking memory in case exceptions are thrown while generating FPs (#6630)

2023-08-15 04:59:14 +02:00

MorganGenerator.h

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

PatternFingerprints.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

RDKitFPGenerator.cpp

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

RDKitFPGenerator.h

FingerprintGenerator refactoring (#5748)

2022-12-28 17:40:13 +00:00

test1.cpp

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

testFingerprintGenerators.cpp

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

testMHFPFingerprint.cpp

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

TopologicalTorsionGenerator.cpp

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

TopologicalTorsionGenerator.h

Add option to only include shortest paths for topological torsion fingerprints (#6090)

2023-02-20 11:13:53 +01:00