John, three questions:
The validation of centres was done in my thesis
Q: Is your thesis available?
but there are a handful of examples here: https://github.com/johnm
ay/centres/tree/develop/cdk/src/test/resources/uk/ac/ebi/centres/cdk.
OK, Jmol now can read all those, but it has problems converting 2D to 3D.
In any case, do you have the 'key' to those that allows me to do the
validation? I don't see that in the XML.
Q: why is this simple one named "unsolvable.xml"?
C[C@@H]1C[C@@H]2[C@](N)(O)[C@H]3C[C@H](C)C3.C21
Bob
--
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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