OEGetMatchedMolecularPairs

OESystem::OEIterBase<OEMedChem::OEMatchedPair> *

OESystem::OEIterBase<OEMedChem::OEMatchedPair>* OEGetMatchedMolecularPairs(const OEMedChem::OEMatchedPairAnalyzer &mmpindex, unsigned int molID, const OEMedChem::OEMatchedPairTransformExtractOptions &extractOpts=OEMedChem::OEMatchedPairTransformExtractOptions()): OESystem::OEIterBase<OEMedChem::OEMatchedPair> *

OESystem::OEIterBase<OEMedChem::OEMatchedPair>* OEGetMatchedMolecularPairs(const OEMedChem::OEMatchedPairAnalyzer &mmpindex, const OEChem::OEMolBase &probe, const OEChem::OEAtomBondSet &probeAttachSites, const OEMedChem::OEMatchedPairTransformExtractOptions &extractOpts=OEMedChem::OEMatchedPairTransformExtractOptions())

The first function returns the matched pairs associated with a specific molecule ID in the OEMatchedPairAnalyzer index.

The second overloaded function returns matched molecular pairs related to changes at specific substitution point(s) on the provided probe structure. Additionally, any *atoms (atomic number 0) on the probe structure can be used to indicate the site(s) that are open valences and which can be arbitrarily substituted.