rdkit/Contrib/SA_Score at Release_2021_03 - rdkit - Gitea: Git with a cup of tea

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Steven Kearnes 263095950c Fix data race in sascorer.py (#2744 )

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

..

add sa score

2013-10-02 04:55:34 +02:00

fpscores.pkl.gz

efficiency patch for the sa score code from Nick Firth

2013-10-05 07:40:34 +02:00

README

add sa score

2013-10-02 04:55:34 +02:00

sascorer.py

Fix data race in sascorer.py (#2744 )

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

UnitTestSAScore.py

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

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

README

RDKit-based implementation of the method described in:

Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions
Peter Ertl and Ansgar Schuffenhauer
Journal of Cheminformatics 1:8 (2009)
http://www.jcheminf.com/content/1/1/8

Contribution from Peter Ertl and Greg Landrum