CCL: SMILE to 2D structure
- From: "Wolf-D. Ihlenfeldt" <wdi::xemistry.com>
- Subject: CCL: SMILE to 2D structure
- Date: Wed, 11 Oct 2006 20:31:40 -0400
Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi_-_xemistry.com]
Gilles, thanks for the praise!
However, that dowmload location has only ancient versions of the toolkit.
The official download site for the toolkit for academic users is
www.xemistry.com/academic. For commercial customers, dedicted batch
conversion and depiction programs are available.
Btw, it is *not* 100% Tcl/Tk. There is a very powerful Tcl scripting layer
for rapid application prototyping, and lots of sample programs which were
scripted in Tcl or Tk, but the core library is written in ANSI C, including
the 2D layout algorithms. The Tcl/Tk components are available as source, but
not the core.
W. D. Ihlenfeldt
> -----Original Message-----
> From: owner-chemistry]^[ccl.net [mailto:owner-chemistry]^[ccl.net]
> Sent: Wednesday, October 11, 2006 4:29 PM
> To: Ihlenfeldt, W.d.
> Subject: CCL: SMILE to 2D structure
> Sent to CCL by: Gilles Marcou [gilles.marcou/./pharma.u-strasbg.fr]
> Hi all,
> In fact I like very much Cactvs.
> It is able to do that. It is not as pretty as other tools but
> it is 100% Tcl/Tk and it is very robust.
> > > I want a program which would convert the SMILE strings
> > > (simple)into 2D structure probably a connection table,z-matrix.
> > > If possible kindly provide me with the source code for it.
> > The CDK will do this. Example code is at
> > http://cheminfo.informatics.indiana.edu/~rguha/code/java/#smi2sdf
> Gilles Marcou
> Université Louis Pasteur de Strasbourg
> Institut de Chimie de Strasbourg
> Laboratoire d' infochimie, UMR7077
> 4, rue Blaise Pascal,
> 67000 Strasbourg
> eMail: g.marcou_-_chimie.u-strasbg.fr
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