From owner-chemistry@ccl.net Sun Sep 30 12:49:01 2007 From: "Wolf Ihlenfeldt wdi .. xemistry.com" To: CCL Subject: CCL: split dimer in sdf Message-Id: <-35268-070930123513-7847-IKduzLrAmbSC3YB+RqJBOw=server.ccl.net> X-Original-From: "Wolf Ihlenfeldt" Content-Type: multipart/alternative; boundary="----=_Part_7573_24517413.1191170100246" Date: Sun, 30 Sep 2007 18:35:00 +0200 MIME-Version: 1.0 Sent to CCL by: "Wolf Ihlenfeldt" [wdi::xemistry.com] ------=_Part_7573_24517413.1191170100246 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 7bit Content-Disposition: inline Use the Cactvs Toolkit (www.xemistry.com/academic). Sample script to split a single-record SDF file into a separate files for each component: ---snip --- run as "csts -f scriptfile.tcl"--- set eh [molfile read "myfile.sdf"] foreach m [ens mols $eh] e [ens split $eh] { molfile write $m.sdf $e } --- snip --- This will produce output files 1.sdf, 2.sdf etc with the individual components from the original file. Of course this can easily be extended to work on a multi-record input file. On 9/22/07, Huajun Fan hjfan^-^pvamu.edu wrote: > > > Sent to CCL by: "Huajun Fan" [hjfan(-)pvamu.edu] > Dear CCLers > > I am aware of using SDF Toolkit, sdfsplit.pl and babel to split a big sdf > file into smaller or even single files. Many of them using delimit symbol . > However, sometimes, each sdf unit (separated by ) contains dimmer or two > separated compounds, and I would like to split them too. Does anyone have > any good solution to do that? Many thanks. > > Huajun> > > > > ------=_Part_7573_24517413.1191170100246 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit Content-Disposition: inline
 
Use the Cactvs Toolkit (www.xemistry.com/academic).
 
Sample script to split a single-record SDF file into a separate files for each component:
 
---snip --- run as "csts -f scriptfile.tcl"---
set eh [molfile read "myfile.sdf"]
foreach m [ens mols $eh] e [ens split $eh] {
  molfile write $m.sdf $e
}
--- snip ---
 
This will produce output files 1.sdf, 2.sdf etc with the individual components from the original file.
 
Of course this can easily be extended to work on a multi-record input file.

 
On 9/22/07, Huajun Fan hjfan^-^pvamu.edu <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: "Huajun  Fan" [hjfan(-)pvamu.edu]
Dear CCLers

I am aware of using SDF Toolkit, sdfsplit.pl and babel to split a big sdf file into smaller or even single files. Many of them using delimit symbol . However, sometimes, each sdf unit (separated by ) contains dimmer or two separated compounds, and I would like to split them too. Does anyone have any good solution to do that? Many thanks.

Huajun



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