From owner-chemistry@ccl.net Mon Apr 23 12:22:00 2012
From: "Geoffrey Hutchison geoffh*pitt.edu" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: free software for calculation of TPSA or PSA for ligands databases
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X-Original-From: Geoffrey Hutchison <geoffh.:.pitt.edu>
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Date: Mon, 23 Apr 2012 11:32:29 -0400
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Sent to CCL by: Geoffrey Hutchison [geoffh a pitt.edu]
> Dear CCL users, can anyone recommend free software for TPSA calculation where I can load database of ligands, for example several hundreds and ideally get the ranked according PSA. I am using now free Molinspiration server, but there is no file upload option, onl one by one option. Best regards, Andrew

There are undoubtedly multiple programs can do this, but this can be done simply with Open Babel:

% Output as SMILES, sorted by TPSA and append the TPSA value to the title 
obabel ~/data/drugbank-ca.sdf --append TPSA --sort TPSA -O  ~/data/db-sorted.smi

% Or sort by TPSA, but add a SDF property field with the TPSA value
obabel ~/data/drugbank-ca.sdf --sort TPSA --add TPSA -O ~/data/db-sorted.sdf

Of course you can get it at http://openbabel.org/

Hope that helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh!^!pitt.edu
web: http://hutchison.chem.pitt.edu/