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

 Sent to CCL by: Wolf Ihlenfeldt [wdi!A!]
 Easily done with a tiny Cactvs script ( for
 free academic downloads)
 set th [table create]
 table addcol $th E_SMILES
 table addcol $th E_TPSA
 molfile hloop [lindex $argv 0] eh {
         table addens $th $eh
 table sort $th {E_TPSA ascending}
 table write $th tpsa.tsv
 Run as 'csts -f script.tcl structurefile'.
 Of course the table output format, additional columns, etc. can be
 further customized. The script automatically detects the input format,
 so you can process SMILES, SDF, SLN, Mol2, or any other multi-record
 format without change.
 On Mon, Apr 23, 2012 at 2:01 PM, Andrew Voronkov
 <owner-chemistry**> wrote:
 > Sent to CCL by: Andrew Voronkov [drugdesign[-]]
 > 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>
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 Wolf-D. Ihlenfeldt -Â Xemistry GmbH - wdi**
 Phone: +49 6174 201455 - Fax +49 6174 209665
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