Great, then I think we are all set. We will recommend using
write V3000 t.mol
rather than
write t.v3000
and we will not mess with
write t.v3000.mol
How's that? Then it is just the way it is with all the file writing.
write t.mol
and
write V2000 t.mol
are identical now -- V2000 will be the default for MOL format.
Bob
2010/12/18 Angel Herráez <angel.herr...@uah.es>
> > and the very latest little fix I just checked in -- there was an extra "
> 0" on the bond records.
>
> Yes, I was just tracking that down that extra zero. That was the origin of
> the error DS
> Visualizer gives. Now V3000 is loading fine into both
> -- Accelrys DS Visualizer 2.0 (3D viewer-editor)
> -- ACD/ChemSketch 12.00 (2D editor)
> -- ACD/3D Viewer 12.00
>
> Both single-model and multi-model SDF are loaded fine by
> -- Hyleos Chemfile Browser
> -- PowerMV
> -- Accelrys DS Visualizer 2.0
>
>
> > So please build that fixed version and try writing a .mol file. Should we
> make the default extension
> > .v3000.mol?
>
> I think's that's a better choice, yes. It will help other programs opening
> the file if it is seen as a
> MOLfile
> Only thing is what will you take for the command?
> write mymol.v3000 # creates mymol.v3000 or mymol.v3000.mol ?
> write mymol.v3000.mol
> write V3000 mymol.mol # no doubts
> ?
>
> Maybe export v3000 only when it is stated as a parameter:
> write mymol.mol # creates mymol.mol with v2000 format
> write V3000 whatever # creates whatever with v3000 format
>
> since scripting "write mymol.v3000" takes the same effort as "write v3000
> mymol.mol"
> or "write mymol.v3000.mol" as "write v3000 mymol.v3000.mol"
>
> And accept v2000 or v3000 only as parameters, not as extensions that need
> to be interpreted
>
>
>
>
>
>
>
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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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