Wednesday, 1 October 2008

OpenBabel, IronPython and ADME filtering

Two OpenBabel-related news items...

The first release of OBDotNet is available for download from SourceForge. This allows you to use OpenBabel from C# and IronPython. Read the text file contained therein for instructions on use from IronPython. Hopefully you can extrapolate from there for C#.

Secondly, some of you may be interested in the recent publication: Lagorce, D.; Sperandio, O.; Galons, H.; Miteva, M. A.; Villoutreix, B. O. FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects. BMC Bioinformatics. 2008, 9, 396. This describes a Python library for filtering compound collections using simple ADME rules and SMARTS terms. This is of particular interest to me as it is built on top of Pybel.

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