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bool OERandomizeTorsions(OEMolBase &, double maxRadians)
bool OERandomizeTorsions(OEMolBase &, double maxRadians,
const OESystem::OEUnaryPredicate<OEBondBase> &isRotor)
This function modifies each of the torsions in a molecule by a random value
between +maxRadians and -maxRadians. While most people think about this
sort of function in degrees, all angles in OEChem are measures in radians.
The following simple constants may be used OEMath::Pi,
OEMath::Rad2Deg and OEMath::Deg2Rad to generate the appropriate
value.
There are two API points, the one with two arguments applies the random
torsion adjustment to every bond for which the OEChem bond predicate
IsRotor returns true. The second API point has an additional
argument in which the user can specify a functor which defines which bonds
are rotatable. If the user's functor causes the function to attempt to
apply a random rotation on a ring bond, no change in the internal
coordinates will occur, however, the frame of reference of the molecule may
change.
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