Ah, you are too quick for me! I wasn't done.
See latest installment.
-- read/write SDF files (SDF)
-- read/write V2000 files (MOL or V2000)
-- read/write V3000 files (V3000 or atomno > 999 or bondno > 999)
Check it out.
Bob
2010/12/17 Angel Herráez <angel.herr...@uah.es>
> Hi Bob,
>
> I've looked at your commit to SVN.
>
> Is there a reason why you want to keep the headers for the MOL export as
> they were?
> I think we should conform to MDL-Symyx for both SDF and MOL
>
> The only thing different for SDF would be the $$$$ line
>
> Regards
>
>
>
>
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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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