From owner-chemistry@ccl.net Tue Nov 10 15:40:02 2009
From: "amit dong dongamit123\a/gmail.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: remove salts from compounds
Message-Id: <-40653-091110153745-8893-zbt0gDvjpDKE5NIRfk+6cQ(0)server.ccl.net>
X-Original-From: amit dong <dongamit123]*[gmail.com>
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Date: Tue, 10 Nov 2009 14:37:33 -0600
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Sent to CCL by: amit dong [dongamit123 ~~ gmail.com]
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Hi,

Is there any free tool that can be used for removing ions/salts from a large
library of compounds?

Thanks
AD

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<div>Hi,</div>
<div>=A0</div>
<div>Is there any free tool that can be used for removing ions/salts from a=
 large library of compounds?</div>
<div>=A0</div>
<div>Thanks</div>
<div>AD</div>

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From owner-chemistry@ccl.net Tue Nov 10 16:38:00 2009
From: "Mihaly Mezei Mihaly.Mezei|-|mssm.edu" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: remove salts from compounds
Message-Id: <-40654-091110163609-4455-s3aSFgcUJsmgpR/ci2TDgA]-[server.ccl.net>
X-Original-From: Mihaly Mezei <Mihaly.Mezei!^!mssm.edu>
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Date: Tue, 10 Nov 2009 16:35:58 -0500
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Sent to CCL by: Mihaly Mezei [Mihaly.Mezei . mssm.edu]
Hi,

I have a set of scripts that runs virtual screening on a library. Part of that process is running a program (prepmol2.f) that checks the ligand for connectivity and keeps only the largest connected part. 

The URL is http://atlas.physbio.mssm.edu/~mezei/dockres/

Best regards,
Mihaly Mezei

Department of Structural and Chemical Biology, Mount Sinai School of Medicine, NYU
Voice:  (212) 659-5475   Fax: (212) 849-2456
WWW (MSSM home): http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=0000072500001497192632
WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei
WWW (Department): http://atlas.physbio.mssm.edu