On Sat, Jun 19, 2010 at 7:23 AM, Egon Willighagen <
egon.willigha...@gmail.com> wrote:
> Hi Bob,
>
> nice work on the model kit! I have just used to draw set up the model
> for a complex natural product, and that worked well...
>
> Still some bugs, but, yes, I've used it quite a bit myself just to quickly
bang out a molecule I could test with SMILES.
> Some observations:
>
> * it took me a few minutes to realize how to unset the 'delete atom' mode
>
Suggestions? My original plan was to have icons with the selections, so that
the top icon would change to reflect what was selected in the subdirectory.
> * it would be nice if the FF energy would be displayed somewhere
>
I experimented with that a bit, but because UFF is not reliable in terms of
energy, I thought it unwise to go there.
> * the edit modes are quite hidden now, in the popup menu, so that
> changing drawing mode takes quick a few clicks
>
true. Suggestions?
> * changing an atom symbol of an existing atom could benefit from
> keyboard shortcut. I suggest that when an atom is highlighted (red
> circle), clicking 'C' changes to carbon, etc.
>
> certainly sounds reasonable. What about Br? Cl? Can't buffer the atoms
because the idea is that it automatically adjusts H atoms. Or shouldn't it
do that?
> But the biggest issue by far was that I could not export the generator
> model in anything but .spt... :) I can easily extract the MDL molfile
> content from that, and realize Bioclipse should really support Jmol
> .spt files :)
>
>
I'm saving MOL files from that third "..." menu. Does that not work for you?
> I hope this was useful,
>
> Grtz,
>
> Egon
>
> --
> Post-doc @ Uppsala University
> Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
> Homepage: http://egonw.github.com/
> 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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