CCL: Free Tool for conformer generation
- From: "Brunsteiner, Michael" <micb(0)uic.edu>
- Subject: CCL: Free Tool for conformer generation
- Date: Mon, 5 Mar 2007 20:45:23 -0600 (CST)
Sent to CCL by: "Brunsteiner, Michael" [micb#,#uic.edu]
On Mon, March 5, 2007 10:31, Raphael A. Bauer raphael.bauer{:}charite.de
wrote:
>
> Sent to CCL by: "Raphael A. Bauer" [raphael.bauer,charite.de]
> Hi CC List,
>
> I am wondering if anybody of you knows a tool for the generation of
> conformers. Pretty much what Catalyst does. But - for my project I would
> need something "free" (open source) and scriptable (command line
version
> maybe).
>
> Any recommendations for good tools?
omega2 from openeye (www.eyesopen.com)
its fast, quite versatile, and can (only) be used
> from the command-line.
for academia/non-profit its free.
mic
> Many thanks in advance!
>
> Raphael>
>
>