OEWeightedRMSD

Array-Based OEWeightedRMSD

OEWeightedRMSD(refcrds: OEFloatArray, fitcrds: OEFloatArray,
               weight: OEFloatArray, size: int, overlay: bool = False,
               rot: OEDoubleArray = None, trans: OEDoubleArray = None) -> float
OEWeightedRMSD(refcrds: OEDoubleArray, fitcrds: OEDoubleArray,
               weight: OEDoubleArray, size: int,
               overlay: bool = False, rot: OEDoubleArray = None,
               trans: OEDoubleArray = None) -> float

Returns the weighted root mean squared deviation between two sets of Cartesian coordinates.

weightArray: The array should be of length size and should contain the relative weight of each coordinate. The resulting RMSD is only affected by the relative weighting, so if all the weights are 1.0 or if all the weights are 2.0, the result will be the same.

Note

This function only differs from the function OERMSD by the additional parameter ‘weightArray’. For details of the other parameters see OERMSD function.

Full Molecule-Based OEWeightedRMSD

OEWeightedRMSD(ref: Union[OEGraphMol,OEMol,OEQMol], fit: OEMol,
               weight: OEDoubleArray, rmsdArray: OEDoubleArray,
               automorph: bool = True, heavyOnly: bool = True,
               overlay: bool = False, rot: OEDoubleArray = None,
               trans: OEDoubleArray = None) -> bool
OEWeightedRMSD(ref: Union[OEGraphMol,OEMol,OEQMol],
               fit: Union[OEGraphMol,OEMol,OEQMol],
               weight: OEDoubleArray, automorph: bool = True,
               heavyOnly: bool = True, overlay: bool = False,
               rot: OEDoubleArray = None, trans: OEDoubleArray = None) -> float

Calculates the weighted root mean squared deviation between two molecules.

weightArray: This array should be of length fit.GetMaxAtomIdx() and should contain the relative weight of each coordinate. The resulting RMSD is only affected by the relative weighting, so if all the weights are 1.0 or if all the weights are 2.0, the result will be the same.

Note

This function only differs from the function OERMSD by the additional parameter ‘weightArray’. For details of the other parameters see OERMSD function.

Partial Molecule-Based OEWeightedRMSD

OEWeightedRMSD(ref: Union[OEGraphMol,OEMol,OEQMol], fit: OEMol,
               weight: OEDoubleArray, rmsdArray: OEDoubleArray,
               match: OEMatchBase, overlay: bool = False,
               rot: OEDoubleArray = None, trans: OEDoubleArray = None) -> bool
OEWeightedRMSD(ref: Union[OEGraphMol,OEMol,OEQMol],
               fit: Union[OEGraphMol,OEMol,OEQMol],
               weight: OEDoubleArray, match: OEMatchBase,
               overlay: bool = False, rot: OEDoubleArray = None,
               trans: OEDoubleArray = None) -> float
OEWeightedRMSD(ref: Union[OEGraphMol,OEMol,OEQMol],
               fit: Union[OEGraphMol,OEQMol], weight: OEDoubleArray,
               rmsdArray: OEDoubleArray, match: OEMatchBase,
               overlay: bool = False, rot: OEDoubleArray = None,
               trans: OEDoubleArray = None) -> bool

These functions are quite similar to the previous three. However, rather than considering automorphisms and heavy atoms, these functions allow a user to explicitly specify which substructure of the two molecules should be used to determine the RMSD. The match can be generated by hand, or with any of OEChem TK’s matching algorithms such as OESubSearch or OEMCSSearch.

weightArray: This array should be of length fit.GetMaxAtomIdx() and should contain the relative weight of each coordinate. The resulting RMSD is only affected by the relative weighting, so if all the weights are 1.0 or if all the weights are 2.0, the result will be the same. The ‘match’ parameter takes precedence over the weights, so only weights that are part of the match will be relevant to the calculation.

Note

This function only differs from the function OERMSD by the additional parameter ‘weightArray’. For details of the other parameters see OERMSD function.