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

..

AtomPairWrapper.cpp

Expose fingerprint generator options to python (#6024)

2023-02-01 04:29:22 +01:00

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

FingerprintGeneratorWrapper.cpp

Allow using generators for similarity maps (#8912)

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

MHFPWrapper.cpp

Fixes #3102 (#8413)

2025-04-07 09:01:16 -06:00

MorganWrapper.cpp

Fixes #8633 (#8794)

2025-09-26 05:33:13 +02:00

RDKitFPWrapper.cpp

Expose fingerprint generator options to python (#6024)

2023-02-01 04:29:22 +01:00

testGenerators.py

Allow using generators for similarity maps (#8912)

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

testMHFP.py

Fixes #3102 (#8413)

2025-04-07 09:01:16 -06:00

TopologicalTorsionWrapper.cpp

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

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