OERotate

OERotate(mol: Union[OEGraphMol,OEQMol], m: OEFloatArray) -> None
OERotate(mol: Union[OEGraphMol,OEQMol], m: OEDoubleArray) -> None
OERotate(conf: OEConfBase, m: OEFloatArray) -> None
OERotate(conf: OEConfBase, m: OEDoubleArray) -> None
OERotate(mcmol: OEMol, m: OEFloatArray) -> None
OERotate(mcmol: OEMol, m: OEDoubleArray) -> None

These functions rotate a molecule by the \(3 \times 3\) rotation matrix passed as the m argument that is 9-element array in row-major order. The rotation is defined as \(xyz' = m \times xyz\), where \(m\) is the rotation matrix, \(xyz\) is the original vector, and \(xyz'\) is the new vector. The overloads for OEConfBase and OEMCMolBase are for efficiency.

mol: The molecule to rotate.
conf: The conformer to rotate.
mcmol: The multi-conformer molecule to rotate.
m: The rotation matrix.