Subject: molecule substructure searching algorithms

From: "Mingyue Zheng" <myzheng=at=mail.shcnc.ac.cn>
Date: Wed, 17 Sep 2003 21:50:00 +0800

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)
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                           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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