CCL: remove salts from compounds
- From: Christoph Allolio
<Christoph.Allolio-x-mailbox.tu-dresden.de>
- Subject: CCL: remove salts from compounds
- Date: Tue, 10 Nov 2009 22:51:11 +0100
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