{*}.find("MF") will report the MF you want. No need to go through the
propery. But I hear you. Yes, probably moleculeInfo should do that. It's a
simple fix.
On Wed, Jun 29, 2016 at 1:35 AM, Otis Rothenberger <osrot...@icloud.com>
wrote:
> Bob,
>
> First, AAARGH! Finally.
>
> Here’s what messes up [n = {*}[0].molecule;show n] in Jmol - Otis.htm and
> Test2.htm
>
> PubChem provides SDF's with partial charges and without partial charges.
> Actually, they are always there, but some are listed
>
> > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
> 0
>
> If the PubChem file actually lists non-zero charges, then cutting the
> resulting molecule up in Jmol makes [n = {*}[0].molecule;show n] behave
> erratically.
>
> I load by default from PubChem, and a McLafferty Rearrangement model kit
> problem using hexanal that I was setting up started this whole email chain
> with the mf problems. I just kept working with PubChem hexanal while I was
> trying to find the “funky” behavior on my page. It was just dumb luck that
> I noticed the PubChem relationship.
>
> OK, now that I can use n = {*}[0].molecule, I need to get the mf array
> over to JavaScript. What’s the best route - message callback?
>
> Finally, it seems to me that if CH2 is in the Jmol window, then a simple
> extraction of mf should be CH2 - not CH4. I’m just saying. This, of course,
> is a small molecule guy’s opinion!
>
> Otis
>
> --
> Otis Rothenberger
> o...@chemagic.org
> http://chemagic.org
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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