From:	John Warr-1 <John_Warr-1%notes # - at - # sb.com>
Date:	23 Jun 94 10:12:37 ES
Subject:	JMR ray trace data files

I sent this message to Jim Vito, author of the JMR molecular ray trace
software. Jim suggested that I forward my message to this group.

"Sorry to bother you and all that, but I have been "chucked" a copy of JMR to
look over by one of my colleagues, and  a question occurs, which I suppose a
chemist could answer, but I am d%$&d if I can find one in the building   :-)

The .coo files contain simple 3D spatial coordinates, OK?
The question is, how are these generated ? Are they (or can they be) derived
from an Isis draw or Chemdraw file, or are they from a set of published tables
?  I would much appreciate knowing where and how the data is obtained........."

Please reply by E-Mail as I don't have time to comb the newsgroups regularly.
Times is 'ard    :-)
I will summarise any replies and re-post if there is interest.


                                                    John Warr,

                                            Specialist Technologies.



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