Hi,
(Since this is a different question, I figured I'd start a different
thread.)
I'm trying to add a reporting feature that will calculate distances between
all pairs of atoms in each model of either an sdf or mol file. I've never
really worked on a project this big so I'm having trouble wrapping my head
around jmol's internal representation of sets of atoms for a given model.
In essence, how would I go about iterating through each model in a file in
such a way that I can iterate through all the atoms in each model
individually and get the atom info(xyz coords) for each atom? I am
currently looking through the source and am getting lost when it comes to
modelsets vs. atoms vs. models. How exactly do I get atom info for a model
that is not currently being displayed?
Thanks in advance,
Brian
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