Greg Landrum 9a4cca3967 Allow using generators for similarity maps (#8912) ...

* add option to track atoms involved in each bit for morgan FP

Needs test still

* support similarity maps using fingerprint generators

* support RDKit, AP, and TT

still need tests

* add some testing

* response to review

2025-11-06 19:12:29 +01:00

..

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

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

AtomPairGenerator.cpp

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

AtomPairGenerator.h

Convert reaction fingerprinter to use FingerprintGenerators (#7931)

2024-10-31 06:58:02 +01:00

AtomPairs.cpp

[WIP] get deprecation CI working (#7004)

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

AtomPairs.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

catch_tests.cpp

Fix some mem errors in 2024.09.1 (#7867)

2024-10-03 16:05:43 +02:00

CMakeLists.txt

Moving towards getting all tests to pass when using the new stereo code (#8409)

2025-04-15 14:00:32 +02:00

FingerprintGenerator.cpp

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

FingerprintGenerator.h

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

Fingerprints.cpp

atropisomer handling added (#6903)

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

Fingerprints.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

FingerprintUtil.cpp

Moving towards getting all tests to pass when using the new stereo code (#8409)

2025-04-15 14:00:32 +02:00

FingerprintUtil.h

Fixes #6679 (#8163)

2025-01-12 20:02:33 +01:00

fpgen_catch_tests.cpp

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +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

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

MHFP.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

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

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

MorganGenerator.h

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

PatternFingerprints.cpp

remove no-op macros and dead code (pt 1) (#8012)

2024-11-19 04:31:56 +01:00

RDKitFPGenerator.cpp

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

RDKitFPGenerator.h

Convert reaction fingerprinter to use FingerprintGenerators (#7931)

2024-10-31 06:58:02 +01:00

test1.cpp

Moving towards getting all tests to pass when using the new stereo code (#8409)

2025-04-15 14:00:32 +02:00

testFingerprintGenerators.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

testMHFPFingerprint.cpp

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

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

TopologicalTorsionGenerator.cpp

Allow using generators for similarity maps (#8912)

2025-11-06 19:12:29 +01:00

TopologicalTorsionGenerator.h

Convert reaction fingerprinter to use FingerprintGenerators (#7931)

2024-10-31 06:58:02 +01:00