Well, we aren't exporting SD files, just MOL files. Let's just implement an
SDF file writer and do that right rather than faking it.
2010/12/16 Angel Herráez <angel.herr...@uah.es>
> I have found out that MOL files exported by Jmol, using the "write"
> command, fail to be
> opened in PowerMV, a free SDF viewer.
> So I've gone into finding the cause, and it is that
> 1. PowerMV is picky on the MOL/SDF format
> 2. Jmol exports do not fit the MDL spec in some aspects
>
> So I am working on an export better fitted to the MDL-Symyx spec.
> I already have some fixes for the atom and bond lines, now I am looking
> into the header
> lines.
>
> Draft comments are being added to
> http://wiki.jmol.org/index.php/File_formats/Export
>
> Doubt:
> Is there a special purpose or a use (other than informative) for the
> current content of the 2nd
> and 3rd lines?
>
> line 2 has full Jmol version and build date
> line 3 says "EXTRACT:" and a description (since a subset of the model can
> be exported)
>
> I mean, will I break something if I change or regorganize the contents of
> those lines?
> (Right now, line 2 does not fit the spec. I'd like to add program name and
> the "3D" code in
> the proper columns of line 2)
>
> Any comments are welcome
>
>
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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