Ichiro Nagano wrote:
>
> Dear ADF users,
>
> It may be a trivial thing,
> I would like to convert CML (Chemical Markup Language) molecular structure
> data files to one of XYZ, XSD, CIF, MOL, PDB or MSI format at once.
>
> Please show me how to convert, tools or conversion scripts.
>
> Thanks for any help.
>
> Ichiro Nagano
>
> ********************************************************************
> Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd.
> 8-1, Sachiura, 1-Chome, Kanazawa-ku, Yokohama, 236-8515, Japan
> Ichiro Nagano
> E-mail: <nagano_at_atrc.mhi.co.jp>
> TEL: + 81 (45) 775-2437 (EXT 9065)
> FAX: + 81 (45) 771-3879

look at

 http://openbabel.sourceforge.net/.

The current release
(labelled Open Babel 1.100.1 ) has recently been recompiled to include a
CML module which accepts both CML1 and CML2 as both inputs and
outputs.

Because the OpenBabel site itself (somewhat in the tradition of true
Unix-oriented sites) does not offer precompiled binaries, they have been
compiled these for four platforms and offer such downloads from
http://cml.sourceforge.net/new/
for MacOS X, SGI (Irix 6.5), Linux (Redhat 8) and Windows.

The executables themselves only run from a command line (so dont expect
a graphical interface). Thus Unix/MacOS X users will be familiar with
eg

babel -H (to get help on operation) and Windows/DOS users
c:\path\babel.exe -H

Typically the program is used as babel -i<input format> filename
-o<output
format> filename.

For CML conversions the conventional use would be

babel -i<input format> filename -ocml output.xml -x2apn

(the last flag means use CML2, in array mode, with indented output and
namespace prefix)

Old time users should not entirely abandon the original version of
babel,
since this appears to support some formats (eg the Cambridge FDAT mode)
which the new one does not.

-- 
Henry Chermette
UNIVERSITE CLAUDE BERNARD DE LYON et UMR CNRS 5182
Chimie Physique Theorique, bat 210, 43 bd du 11 novembre 1918
F-69622 VILLEURBANNE Cedex.         Fax:[+33](0)4 72 44 53 99   
Tel:[+33](0)4 72 44 84 27(office), [+33](0)4 72 44 54 10(lab)
e-mail: Henry.Chermette_at_univ-lyon1.fr  e-mail: cherm_at_in2p3.fr