OEGetTorsionsΒΆ
OESystem::OEIterBase<OETorsion> *
OEGetTorsions(const OEMolBase &mol,
const OESystem::OEUnaryPredicate<OEBondBase> &isRotor=
static_cast<const OESystem::OEUnaryPredicate<OEBondBase> &>(IsRotor()))
Return an iterator over all torsions in the molecule as OETorsion objects. What bonds are considered torsions can be changed by passing a different predicate to the isRotor argument.
- mol
- The molecule to get torsions of.
- isRotor
- Predicate to define which bonds should be considered torsions.