I downloaded the OpenBabel GUI, and it read the V3000 file created using
load =1crn
write V3000 1crn.mol
and the very latest little fix I just checked in -- there was an extra " 0"
on the bond records.
One hitch was that
write 1crn.v3000
didn't work, because apparently OpenBabel requires a specific file extension
to recognize a file type. It must not have a resolver.
So please build that fixed version and try writing a .mol file. Should we
make the default extension .v3000.mol?
Bob
On Sat, Dec 18, 2010 at 6:59 AM, Egon Willighagen <
[email protected]> wrote:
> 2010/12/18 Angel Herráez <[email protected]>:
> > Thanks, Egon, I had already found that page of yours yesterday.
> > But in practical terms I don't know what to make out of it. I haven't got
> CDK installed (and will
> > not, since it exceeds my needs and understanding).
>
> OK, point taken. Of course, you can ask on the cdk-us...@...
>
> Anyways, I have a travel day, and packing right now (trying at least),
> and will try to validate new Jmol output in the next days... I want to
> update Bioclipse with the new Jmol anyway...
>
> Egon
>
> --
> Dr E.L. Willighagen
> Postdoctoral Research Associate
> University of Cambridge
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
>
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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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