Subject: RE: Chemical compounds library

From: "Pandey, Jaya" <JPandey{at}chla.usc.edu>
Date: Wed, 17 Sep 2003 13:18:07 -0700

Dear All,

Can someone suggest me a free chemical library on the web that I can use for
docking to my receptor,

Regards,

Jaya

-----Original Message-----
From: Geoff Hutchison
To: Mingyue Zheng
Cc: chemistry{at}ccl.net
Sent: 9/17/03 12:10 PM
Subject: CCL:molecule substructure searching algorithms

> The first problem harassing me is how to efficiently recognize and 
> sign a specific
> functional group in a molecule.
>
> Is here anyone who could tell me where can I find some open source 
> code for
> molecule substructure searching algorithms, or any free program 
> dealing with it?

There are several open source implementations of Daylight SMARTS.

OpenBabel (C++) http://openbabel.sf.net/
JOELib (Java)   http://joelib.sf.net/

It's quite easy to write SMARTS patterns for matching functional groups.
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html

-Geoff

--
-Geoff Hutchison		<hutchisn{at}chem.northwestern.edu>
Ratner/Marks Groups	(847) 491-3295
Northwestern Chemistry	http://www.chem.northwestern.edu/

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