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

[Geoffrey Hutchison <geoffh.:.pitt.edu>]

 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/