bool OEPrepareMultiAlignedDepiction(OEChem::OEMolBase &fitmol, const OEChem::OEMolBase &refmol, OESystem::OEIter<const OEChem::OEMatchBase> &miter) bool OEPrepareMultiAlignedDepiction(OEChem::OEMolBase &fitmol, const OEChem::OEMolBase &refmol, OESystem::OEIterBase<const OEChem::OEMatchBase> *miter)
Generates the 2D coordinates of a molecule by maximizing its overlay with a reference 2D molecule based on multiple overlaps between the two molecules.
The molecule being fitted to be aligned to the reference molecule.
The reference molecule of which 2D coordinates are remain unchanged.
The iterator that stores the matches on which the molecule alignment is based on.
(left) - depiction of a reference molecule (middle) - default depiction of a fit molecule (right) - depiction of the fit molecule aligned to the reference based on multiple fragments
The overlap between two molecules can be generated by the
OEGetFPOverlap function of GraphSim TK.
OEGetFPOverlap returns matched fragments
of two molecules that are considered equivalent based on a specific
The Python script that visualizes molecule similarity based on fingerprints can be downloaded from the OpenEye Python Cookbook