Back in the day (6/7 years ago), Markus would do just that! This was in the
realm of non-connective names (e.g. taxol, glucose, aspirin, etc). CORINA has
no clue what glucose (or taxol) is, so Resolver must use its look-up ability.
Markus called this his weak link. Again, back in the day, Resolver’s common
name hexose look-ups were a mess, and Markus would make corrections on a case
by case basis as they were pointed out to him. This was Markus’ baby, and I
suspect he did this on his own time. That’s probably the bottom line now. It’s
probably a simple limited staff time on task issue at NCI.
At the time, Makus even suggested a format for bulk submission of
common-name/structure data. Tom Newton (enthusiastically) and I (reluctantly)
started putting every compound in Volhardt into this format. I lost interest
quickly and started looking for an infinite number of monkeys, but we (mostly
Tom) still accumulated about 2000 Volhardt compounds. I have no idea where
these structures are. About 5 years ago I went through what I now understand is
fairly common: the post death of a long time spouse throw stuff out phase of
life. Even the electronic computer trash icon helps heal a wounded soul. Not to
worry, heal I did, and Jmol was part of that healing!
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Apr 30, 2016, at 7:20 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> 3D structures obtained from the NCI/CADD Resolver (using load $xxxxxb) are
> calculated by a program called CORINA. It doesn't always work, and when it
> does not, a 2D file is delivered instead. It would be great if NCI would
> crowd-source the popular 3D coordinate generation in that case, but I don't
> think they are in a position to do that, so for some compounds, such as
> taxol, we are left with 2D coordinates.
>
> Bob Hanson
>
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