hmm. something is missing there. I had to delete that and will upload again.
On Wed, Apr 19, 2017 at 11:28 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> Jmol.___JmolVersion="14.14.1" // released 4/19/17
>
> new feature: CALCULATE CHIRALITY {atom set}
> -- starts with basic CIP Rule 1-2 determination of R/S and E/Z.
> -- continues with Rules 3-5, which require full-molecule analysis.
> -- work in progress:
> -- Rules 1 and 2 complete
> -- Rule 3 (E/Z) implemented
> -- Rule 4 partially implemented
> -- simple linear sequences of R/S ok
> -- Rule 5 not implemented
> -- caveates
> -- no pseudochirality
> -- not cyclitols
> -- does not distinguish rings, so inserts "Z" into ring bonds
> -- only validated on
>
> -- optionally limited to the given atom set (or the currently selected
> atoms by default)
>
> new feature: set jmolInJSpecView
> -- allows Jmol window to NOT be embedded in JSpecView when JSpecView is
> opened in Jmol
> -- default TRUE
>
> new feature: WRITE ISOSURFACE "t.pmesh"; WRITE ISOSURFACE "t.pmb"
> -- creates ASCII (.pmesh) or binary (.pmb) file (a Jmol-specific file
> format)
> -- relatively compact format
> -- can speed up loading of meshes and contours
> -- for filled surfaces, use .jvxl instead
> -- read back into Jmol using ISOSURFACE "t.pmesh"/"t.pmb"
> -- note that binary files are NOT RECOMMENDED for JSmol because some
> platforms cannot read them locally
> -- example:
>
> load $methane
> isosurface plane {0 0 0 1} map vdw contours 20
> write ISOSURFACE contour.pmb
> isosurface contour.pmb
>
>
> bug fix: mesh capper producing gaps
> bug fix: CIP chirality fixed for rule ordering; validated for IUPAC Rules
> 1, 2, and 3 (though still some questions about Rule 3)
> bug fix: print getProperty("cifinfo") without file name fails
>
>
>
>
> --
> 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
>
>
--
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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