From owner-chemistry "-at-" ccl.net Mon Apr 23 14:55:00 2012
From: "Wolf Ihlenfeldt wdi .. xemistry.com" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: free software for calculation of TPSA or PSA for ligands databases
Message-Id: <-46769-120423135617-13901-fsHEPFm9WwaJ/i0gKnUGVw_._server.ccl.net>
X-Original-From: Wolf Ihlenfeldt <wdi^^xemistry.com>
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Date: Mon, 23 Apr 2012 19:56:10 +0200
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Sent to CCL by: Wolf Ihlenfeldt [wdi!A!xemistry.com]
Easily done with a tiny Cactvs script (www.xemistry.com/academic for
free academic downloads)

---snip--
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
--snip--

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 drugdesign++yandex.ru
<owner-chemistry**ccl.net> wrote:
>
> Sent to CCL by: Andrew Voronkov [drugdesign[-]yandex.ru]
> 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>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>
>



-- 
Wolf-D. Ihlenfeldt -  Xemistry GmbH - wdi**xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
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