From: Rzepa, Henry <h.rzepa@im...> - 2007-03-09 09:33:37
>plus the article quotes Henry Rzepa, which means it must be on-topic
>as well as authoritative. :-)
It simply means I had an opportunity to send the message that
comparing 3D coordinates needed availability of such!
There is a sensible question I could pose here (or to the developers).
How easily could a robot of any kind "detect" Jmol coordinates?
It would have to parse the load entry in the script line, and that line I suppose is
parsable using a suitable regex expression. Another, more explicit
way of identifying a molecule is to use a "handle", ie
http://dx.doi.org/10042/to-116, which like the prefix implies, is similar
to a DOI, and one name for which could be a COI (that is still being
So my question would be; to assist in robotic discovery, how best
could one incorporate any such object identifier in the Jmol
invocation? Or,more generally, should there (is there?) any
explicit metadata declared to assist robotic harvesting?
The "COI" by the way derives from a Cambridge/Imperial digital
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs@... (iChat)
http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK.
(Voracious anti-spam filter in operation for received email.
If expected reply not received, please phone/fax).
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