OEWeightedRMSD¶

Array-Based OEWeightedRMSD

double OEWeightedRMSD(const float *refcrds, const float *fitcrds, const float *weightArray,
              unsigned int size, bool overlay=false, double *rot=0, double *trans=0)

double OEWeightedRMSD(const double *refcrds, const double *fitcrds, const double *weightArray,
              unsigned int size, bool overlay=false, double *rot=0, double *trans=0)

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

double OEWeightedRMSD(const OEMolBase &ref, const OEMolBase &fit, const double *weightArray,
              bool automorph=true, bool heavyOnly=true, bool overlay=false,
              double *rot=0, double *trans=0)
bool OEWeightedRMSD(const OEMolBase &ref, const OEMCMolBase &fit, const double *weightArray,
              double *rmsdArray, bool automorph=true, bool heavyOnly=true,
              bool overlay=false, double *rot=0, double *trans=0)

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

double OEWeightedRMSD(const OEMolBase &ref, const OEMolBase &fit, const double *weightArray,
              const OEMatchBase &match, bool overlay=false, double *rot=0, double *trans=0)
bool OEWeightedRMSD(const OEMolBase &ref, const OEMCMolBase &fit, const double *weightArray,
              double *rmsdArray, const OEMatchBase &match, bool overlay=false, double *rot=0,
              double *trans=0)

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.