bbu-imdea 04b008e0aa efgs code (#8145)

2025-01-30 05:49:37 +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

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

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

efgs

efgs code (#8145)

2025-01-30 05:49:37 +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

Reformat Python code for 2023.03 release (#6294)

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

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)

2024-12-19 08:46:48 +01:00

PBF

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +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)

2024-11-28 07:12:58 +01:00

CMakeLists.txt

option to build Contrib with RDKit added

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