Dear Bob,
Do you recommend that I use the "brute force" (show pdbheader, then
parse it myself) method?
Thanks, -Eric
At 12/26/09, Eric Martz wrote:
>What is the easiest way in Jmol to obtain the HETNAM from the
>3-character HET abbreviation in the HETATM record? For example,
>something along these lines:
>
>getHETNAM("NAG") would return
>N-ACETYL-D-GLUCOSAMINE
>
>getHETNAM("EBW") would return
>4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
>
>(both examples from 1e3q)
>
>A brute force method would be to "show pdbheader", capture it in the
>messageCallback stream, and parse out the HETNAM info using
>javascript. Is there something more elegant built into Jmol? If not,
>should there be?
>
>(Brute force methods have been implemented in Protein Explorer and
>Proteopedia. Now I want something in FirstGlance in Jmol.)
>
>Perhaps the hover report should have a parameter to show the HETNAM
>in addition to the HET 3-character abbreviation? In atom properties
>http://chemapps.stolaf.edu/jmol/docs/?ver=11.8#atomproperties
>%H appears to be available.
>
>Thanks, -Eric
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