rdkit/Projects/DbCLI/testData at dev/azure-windows-update - rdkit - Gitea: Git with a cup of tea

pub_soft/rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00

Files

History

Greg Landrum 2659c929b5 Fixes #197

2014-01-16 07:36:24 -05:00

..

bzr_q1.mol

Fixes #134

2013-10-21 05:44:50 +02:00

bzr.2.smi

Fixes #197

2014-01-16 07:36:24 -05:00

bzr.sdf

backup update, getting ready to setup tests

2007-10-04 05:33:44 +00:00

bzr.smi

set up testing, some cleanups

2007-10-05 05:21:53 +00:00

pubchem.200.sdf

backup update, getting ready to setup tests

2007-10-04 05:33:44 +00:00

README

move most of the SDSearch functionality into SearchDb.py.

2007-10-27 08:10:54 +00:00

README

Source of data:

1) bzr.sdf and bzr.smi : compounds from the publication:
"Spline-Fitting with a Genetic Algorithm: A Method for Developing
Classification Structure-Activity Relationships" J.J. Sutherland,
L.A. O'Brien, D.F. Weaver JCICS:43 1906-15 (2003).

2) pubchem.200.sdf : 200 arbitrary pubchem compounds