Brian Kelley a5ae1924aa Add a molzip that better handles RGroupDecomposition issues (#5615) ...

Co-authored-by: Brian Kelley <bkelley@relaytx.com>

2022-10-05 06:16:47 +02:00

..

AtomAtomSimilarity

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

CalcLigRMSD

Contrib: Added function CalcLigRMSD to calculate RMSD between pre-aligned molecules (#3812)

2021-02-17 20:30:59 +01:00

ChiralPairs

Fix typo [ci skip]

2019-10-17 17:45:50 +09:00

ConformerParser

fix warnings (#5561)

2022-09-14 06:36:42 +02:00

Fastcluster

Update Readme.md (#2051)

2018-09-21 05:14:25 +01:00

fraggle

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

FreeWilson

Add a molzip that better handles RGroupDecomposition issues (#5615)

2022-10-05 06:16:47 +02:00

Glare

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

IFG

Make IFG license clear (#1932)

2018-06-25 13:07:26 +02:00

LEF

Update DOI resolver [ci skip]

2019-10-21 11:07:09 +09:00

M_Kossner

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

mmpa

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

MolVS

Dev/GSOC2018_MolVS_Integration (#2002)

2018-09-28 11:24:25 +02:00

NIBRSubstructureFilters

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

NP_Score

Remove a bunch of Python2-related warts (#2315)

2019-03-06 20:43:49 -05:00

PBF

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

pzc

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

RxnRoleAssignment

Fix Flake8 erorrs (#4252)

2022-03-10 06:55:18 +01:00

SA_Score

Fix data race in sascorer.py (#2744)

2019-10-31 07:53:17 +01:00

CMakeLists.txt

option to build Contrib with RDKit added

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