unsigned OESymmetryNumber(const OEMolBase &mol, bool useH=true, double threshold=0.05) bool OESymmetryNumber(const OEMCMolBase &mol, unsigned *symCtArray, bool useH=true, double threshold=0.05)
Calculates the symmetry number of the molecule.
For the overload with
OEMolBase as input molecule,
the symmetry number is the return value. For the
OEMCMolBase overload, the symmetry
numbers are returned in the symCtdArray array. The symCtArray passed to this
function should be of length
fit.GetMaxConfIdx(). The useH
flag indicates whether symmetry calculation should use the hydrogen atoms
of the molecule or ignore them. Root mean squared deviation between
conformations are performed internally and accepted as identical based on the
specified threshold. For the
overload the return value is
True if calculation completes successfully,
The molecule to calculate symmetry number.
Flag indicating if hydrogen atoms should be considered explicitly.
Threshold for root mean squared deviation (RMSD) comparison.
Array containing calculated symmetry numbers in a multi-conformer input molecule.