Brian Kelley c756aff4f9 [CONTRIB]: Freewilson now keeps the coordinates passed in (#8868) ...

* Freewilson now keeps the coordinates passed in

* Add better 3D reconstruction test

2025-11-01 06:28:52 +01:00

..

AtomAtomSimilarity

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

CalcLigRMSD

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

ChiralPairs

Fail CI builds on compiler warnings + some fixes (#6675)

2023-09-02 04:38:45 +02:00

ConformerParser

Refactor iostreams includes (#8846)

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

efgs

efgs code (#8145)

2025-01-09 07:26:53 +01:00

Fastcluster

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

fraggle

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

FreeWilson

[CONTRIB]: Freewilson now keeps the coordinates passed in (#8868)

2025-11-01 06:28:52 +01:00

Glare

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

IFG

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

LEF

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

M_Kossner

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

mmpa

Switch over to using pytest to run the python tests (#5916)

2023-11-03 14:39:24 +01:00

MolVS

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

NIBRSubstructureFilters

Numpy 2 Support (#7531)

2024-06-19 07:54:50 +02:00

NP_Score

updated Morgan fingerprint generation to remove warnings (#8053)

2024-11-30 07:19:02 +01:00

PBF

Refactor iostreams includes (#8846)

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

pzc

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

RxnRoleAssignment

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

SA_Score

SA Score updates (#7928)

2024-10-29 06:51:22 +01:00

CMakeLists.txt

option to build Contrib with RDKit added

2014-04-08 09:38:45 +02:00