OK, I think I have that fixed. Will upload files later today.
On Sat, Feb 13, 2010 at 10:00 AM, Otis Rothenberger <[email protected]>wrote:
> Bob and Angel-
>
> The minimize addHydrogens and calculate hydrogens commands seem to have a
> problem with terminal alkenes. I noticed this first with transfer of
> structures from JME. I now see it after a delete hydrogens followed by
> either add hydrogen approaches.
>
> The terminal alkene receives both hydrogen atoms, but they are exactly
> superimposed in the molfile. A similar problem exists with a primary amine,
> but the hydrogens are offset slightly in this case. Subsequent minimization
> eventually gets them apart. Not so with the superimposed hydrogens on the
> alkene.
>
> Otis
>
> --
> Otis Rothenberger
> http://chemagic.org
>
>
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--
Robert M. Hanson
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St. Olaf College
1520 St. Olaf Ave.
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phone: 507-786-3107
If nature does not answer first what we want,
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