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 type of the rotamer library has to be taken from the OERotamerLibrary namespace.

See also