rdkit

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

Files

gedeck e9af48ffd7 Issue1071/yapf (#1078 )

* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory

2016-09-23 04:58:46 +02:00

npscorer.py

Issue1071/yapf (#1078 )

2016-09-23 04:58:46 +02:00

publicnp.model.gz

Add first version of Peter Ertl's natural-produce likeness score

2015-08-26 15:00:41 +02:00

README

Add first version of Peter Ertl's natural-produce likeness score

2015-08-26 15:00:41 +02:00

README

RDKit-based implementation of the method described in:

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries 
Peter Ertl, Silvio Roggo, and Ansgar Schuffenhauer
Journal of Chemical Information and Modeling, 48, 68-74 (2008)
http://pubs.acs.org/doi/abs/10.1021/ci700286x

Contribution from Peter Ertl