Subsections

8.19 OEMatchBase

class OEMatchBase

The OEChem OEMatchBase class is used to represent the equivalences or correspondences found in a substructure (or similar) match. The same OEMatchBase class is used to represent substructure hits, maximal common subgraph fragments, tautomer equivalences, automorphisms and sequence alignments.

8.19.1 CreateCopy

virtual OEMatchBase *CreateCopy() const

Create a copy of the contents of an OEMatch instance, and return a pointer to the newly created copy. The new copy is allocated dynamically and should be deallocated with the C++ delete operator.

8.19.2 GetAtoms

virtual OESystem::OEIterBase<OEMatchPair<OEAtomBase> > *GetAtoms() const

This method returns an iterator over OEMatchPairs which contain the atom to atom correspondences in the OEMatchBase instance. The returned OESystem::OEIterBase pointer should be assigned to an instance of an OESystem::OEIter to prevent memory leaks.

8.19.3 GetBonds

This method returns an iterator over OEMatchPairs which contain the bond to bond correspondences in the OEMatchBase instance. The returned OESystem::OEIterBase pointer should be assigned to an instance of an OESystem::OEIter to prevent memory leaks.

virtual OESystem::OEIterBase<OEMatchPair<OEBondBase> > *GetBonds() const

8.19.4 GetPatternAtoms

OESystem::OEIterBase<OEAtomBase> *GetPatternAtoms() const

This method returns an iterator over the match-ordered atoms of the pattern molecule.

8.19.5 GetPatternBonds

OESystem::OEIterBase<OEBondBase> *GetPatternBonds() const

This method returns an iterator over the match-ordered bonds of the pattern molecule.

8.19.6 GetTargetAtoms

OESystem::OEIterBase<OEAtomBase> *GetTargetAtoms() const

This method returns an iterator over the match-ordered atoms of the target molecule.

8.19.7 GetTargetBonds

OESystem::OEIterBase<OEBondBase> *GetTargetBonds() const

This method returns an iterator over the match-ordered bonds of the target molecule.

8.19.8 NumAtoms

virtual unsigned int NumAtoms() const

Return the number of atom equivalences (atoms) in a match.

8.19.9 NumBonds

virtual unsigned int NumBonds() const

Return the number of bond equivalences (bonds) in a match.

				OEChem - API Manual

				OEChem - API Manual