OEGetMatchedMolecularPairsΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

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

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

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.