OEMatchedPairGetTransformsΒΆ

OESystem::OEIterBase<OEMedChem::OEMatchedPairTransform> *
OEMatchedPairGetTransforms(const OEMatchedPairAnalyzer &mmpindex,
                           int context,
                           unsigned int extractMode=OEMatchedPairTransformExtractMode::Default)

OESystem::OEIterBase<OEMedChem::OEMatchedPairTransform> *
OEMatchedPairGetTransforms(const OEMatchedPairAnalyzer &mmpindex,
                           const OEChem::OEMolBase &probemol,
                           int context,
                           unsigned int extractMode=OEMatchedPairTransformExtractMode::Default)

OESystem::OEIterBase<OEMedChem::OEMatchedPairTransform> *
OEMatchedPairGetTransforms(const OEMatchedPairAnalyzer &mmpindex,
                           const OEMedChem::OEMatchedPairTransformExtractOptions &extractOpts)

OESystem::OEIterBase<OEMedChem::OEMatchedPairTransform> *
OEMatchedPairGetTransforms(const OEMatchedPairAnalyzer &mmpindex,
                           const OEChem::OEMolBase &probemol,
                           const OEMedChem::OEMatchedPairTransformExtractOptions &extractOpts)

OESystem::OEIterBase<OEMedChem::OEMatchedPairTransform> *
OEMatchedPairGetTransforms(const OEMatchedPairAnalyzer &mmpindex,
                           const OEChem::OEMolBase &probemol,
                           const OEMedChem::OEMatchedPairAnalyzerOptions &probemolFragOpts,
                           const OEMedChem::OEMatchedPairTransformExtractOptions &extractOpts)

Given an analyzer containing indexed structures, retrieves the transformations derived from the discovered matched pair information.

The overloaded function supports the ability to pass in an arbitrary structure and return related matched molecular pair transformations that share any of the identified substituents from the probe structure. The probe molecule is not added to the index, it is only used to locate related transformations. The probe molecule is subject to the same filtering constraints as the structures present in the index. An overloaded function signature is provided that allows passing different fragmentation filtering constraints for the probe structure than the indexed structures to allow a more generalized extraction of transformations.

The context argument controls the amount of chemistry context to include in the returned transforms. The extract mode argument provides some control over the transformation string returned. The extraction options object allows the most control over the content of the extracted transformations.