From owner-chemistry;at;ccl.net Thu Nov 12 01:51:00 2009
From: "Christoph Allolio Christoph.Allolio|*|mailbox.tu-dresden.de" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: remove salts from compounds
Message-Id: <-40669-091110172340-29392-60REzAKj9wv0veQ3AQGu0A#server.ccl.net>
X-Original-From: Christoph Allolio <Christoph.Allolio-x-mailbox.tu-dresden.de>
Content-Disposition: inline
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset=ISO-8859-1;
	DelSp="Yes";
	format="flowed"
Date: Tue, 10 Nov 2009 22:51:11 +0100
MIME-Version: 1.0


Sent to CCL by: Christoph Allolio [Christoph.Allolio]_[mailbox.tu-dresden.de]
Zitat von "amit dong dongamit123a/gmail.com" <owner-chemistry===ccl.net>:

> Hi,
>
> Is there any free tool that can be used for removing ions/salts from a large
> library of compounds?
>
> Thanks
> AD
>
Hi Amit

You may use the OpenBabel API (GPL), which has a StripSalts  
functionality. The molecule may be loaded for example from a SMILES  
string. It however only strips a disconnected fragment of a size  
smaller than a specified number of atoms.
This can be implemented within a few lines of code and is suitably  
fast for several tens of thousands of molecules to be processed within  
a few minutes.
If there is a better free way i'd like to know it too.

Regards

Christoph Allolio