Subject: Re: CCL:molecule substructure searching algorithms

From: Fabien Fontaine <ffontaine*at*imim.es>
Date: Thu, 18 Sep 2003 10:18:03 +0200

The best open source code to do this is the openbabel library
http://openbabel.sourceforge.net/
which use the daylight SMART chemical language
http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html

Regards
Fabien

Mingyue Zheng wrote:
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> From: "Mingyue Zheng" <myzheng*at*mail.shcnc.ac.cn>
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> Subject: CCL:molecule substructure searching algorithms
> Date: Wed, 17 Sep 2003 21:50:00 +0800
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> Hi all CCLers:
> 
> I want to write a program calculatting pKa of molecule based on it's structure.
> 
> 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?
> 
> Thank you in advance!
> Regards! 
> 
>    
>  
> (UTF-8)
> ***********************************************************************
>                            Mingyue Zheng
>                    Drug Design & Discovery Center
>                     SIMM,China Acadmy of Science
>  555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park,Shanghai 201203,China
>             Tel: 86-21-50806600     Fax: 86-21-50807088
>                       myzheng*at*mail.shcnc.ac.cn
>                       myzheng*at*iris3.simm.ac.cn 
> ***********************************************************************
> 
> 
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-- 
Fabien Fontaine
Engineer in Biotechnology
Computer-Assisted Drug Design Laboratory
Research Group on Biomedical Informatics (GRIB) - IMIM/UPF

Passeig Maritim de la Barceloneta, 37-49	Tel: +34 93 224 08 94
E-08003 Barcelona (Spain)		       	Fax: +34 93 224 08 75
e-mail: ffontaine*at*imim.es			http://www.imim.es/grib