4.126.3 Partial Molecule-Based OERMSD

double OERMSD(const OEMolBase &ref, const OEMolBase &fit,
              const OEMatchBase &match, bool overlay = false,
              double *rot = 0, double *trans = 0)

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

bool OERMSD(const OEMCMolBase &ref, const OEMCMolBase &fit,
              const OEMatchBase &match, bool overlay = false,
              double *rot = 0, double *trans = 0)

These API points are quite similar to the previous three. However, rather than considering automorphisms and heavy atoms, these functions allow a programmer to explicity determine 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's matching algorithms. The overlay, rot, and trans arguments are identical to those described in the preceeding section.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1