From owner-chemistry@ccl.net Mon Apr 23 18:53:00 2012
From: "David LAGORCE david.lagorce ~ inserm.fr" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: free software for calculation of TPSA or PSA for ligands databases
Message-Id: <-46772-120423134023-21830-VCjg7WvqRuSdtEA8cdS1Bw{=}server.ccl.net>
X-Original-From: David LAGORCE <david.lagorce_+_inserm.fr>
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Date: Mon, 23 Apr 2012 19:40:11 +0200
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Sent to CCL by: David LAGORCE [david.lagorce a inserm.fr]
dear colleagues,
you can use the FAF-Drugs2 web server which can compute (among others) tPSA (ertl et al) on 50000 molecules maximum. 
That web-server (embedding OpenBabel libraries) is available at http://mobyle.rpbs.univ-paris-diderot.fr/cgi-bin/portal.py?form=FAF-Drugs2

David LAGORCE

Le 23 avr. 2012 à 17:32, "Geoffrey Hutchison geoffh*pitt.edu" <owner-chemistry : ccl.net> a écrit :

> 
> 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/> 
>