> 2. How is it decided? If this is through OBRotorRules, where should I be
> looking to take a look at it.
Take a look at tools/obrotamer.cpp for some example code. It uses both
OBRotorRules and OBRotorList.
> 3. This does not seem like a list of "allowed" torsional values, because when
> I use a direct mol.SetTorsion(.., .., .., .., value), I can re-set to a
> value not in the torValues list.
Of course. You can set a torsion to whatever angle you want. The OBRotorRules
and OBRotorList help to cut down on the search space for rotamers and
conformers by setting a list of the most likely low-energy torsional angles. So
rather than scanning, say every 5 degrees, they have a database which
understands, functional group torsional values.
Hope that helps,
-Geoff
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