rdkit

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

Files

David Cosgrove 44fbe4a409 SA Score updates (#7928 )

* Use new Morgan fingerprint generator.

* Add script to build fragments database and amend score script to use it.

* Remove redundant imports.

* Response to review.

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Co-authored-by: Dave Cosgrove <david@cozchemix.co.uk>

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

data

add sa score

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

build_sascore_db.py

SA Score updates (#7928 )

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

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

SA Score updates (#7928 )

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

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