OEGetRotamersΒΆ

OESystem::OEIterBase<OERotamer> * OEGetRotamers(const OEHierResidue &residue,
                                                unsigned int library=OERotamerLibrary::Default)
OESystem::OEIterBase<OERotamer> * OEGetRotamers(const OEChem::OEResidue &residue,
                                                unsigned int library=OERotamerLibrary::Default)
OESystem::OEIterBase<OERotamer> * OEGetRotamers(unsigned int residueIndex,
                                                unsigned int library=OERotamerLibrary::Default)

Return an iterator of OERotamer objects specifying angles \(\chi_1 \cdots \chi_4\) and the associated probability for each rotamer for the given residue type based on the selected rotamer library. The library may be either OERotamerLibrary::Dunbrack or OERotamerLibrary::Richardson (the default).