CCL: free software for calculation of TPSA or PSA for ligands databases

 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 Ã 17:32, "Geoffrey Hutchison geoffh*pitt.edu"
 <owner-chemistry : ccl.net> a Ãcrit :
 >
 > 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/>;
 >