rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

Ric 880a8e5725 Reformat Python code for 2023.03 release (#6294 )

* run yapf

* run isort

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

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

data

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

Reformat Python code for 2023.03 release (#6294 )

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

UnitTestSAScore.py

Reformat Python code for 2023.03 release (#6294 )

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

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