OEMatch

class OEMatch : public OEMatchBase

This class represents OEMatch.

The OEMatch class is a concrete instance of the OEMatchBase abstract base class. The purpose of an OEMatch object is to represent a pairwise correspondence between atoms and/or bonds in two different molecules. The correspondences are normally generated as the result of graph matching operations such as subgraph isomorphism determination, maximal common subgraph search, or supergraph search.

The following methods are publicly inherited from OEMatchBase:

`operator bool`	`GetBonds`	`GetTargetBonds`
`Clear`	`GetPatternAtoms`	`IsValid`
`CreateCopy`	`GetPatternBonds`	`NumAtoms`
`GetAtoms`	`GetTargetAtoms`	`NumBonds`

The following methods are publicly inherited from OERoleSet:

`AddRole`	`GetRoles`
`ClearRoles`	`HasRole`
`DeleteRole`	`NumRoles`

Constructors

OEMatch() -> OEMatch

Default constructor.

OEMatch(arg2: OEMatch) -> OEMatch
OEMatch(arg2: OEMatchBase) -> OEMatch

Copy constructor.

OEMatch(arg2: List[OEMatchPair[OEAtomBase]]) -> OEMatch

Constructors an OEMatch object and initializes it by making a copy of the passed vector of OEMatchPair objects which contain atom to atom mappings.

OEMatch(arg2: List[OEMatchPair[OEBondBase]]) -> OEMatch

Constructors an OEMatch object and initializes it by making a copy of the passed vector of OEMatchPair objects which contain bond to bond mappings.

OEMatch(arg2: List[OEMatchPair[OEAtomBase]],
        arg3: List[OEMatchPair[OEBondBase]]) -> OEMatch

Constructors an OEMatch object and initializes it by making a copy of the passed vectors of OEMatchPair objects which contain and atom to atom and bond to bond mappings.

OEMatch(arg2: List[OEMatchPair[OEAtomBase]],
        arg3: List[OEMatchPair[OEBondBase]]) -> OEMatch

AddPair

AddPair(arg2: OEBondBase, arg3: OEBondBase) -> bool

Adds a pair of bonds (OEBondBase) to the OEMatch object. Returns true if the bonds are successfully added. Returns false and throws a warning if the bonds being added do not belong to the same parent molecule as previously added bonds.

AddPair(arg2: OEAtomBase, arg3: OEAtomBase) -> bool

Adds a pair of atoms (OEAtomBase) to the OEMatch object. Returns true if the atoms are successfully added. Returns false and throws a warning if the atoms being added do not belong to the same parent molecule as previously added atoms.

Clear

Clear() -> None

Removes all atom and bond of pairs from the OEMatch and clears the OERoleSet.

CreateCopy

CreateCopy() -> OEMatchBase

Deep copy constructor that returns a copy of the object. The memory for the returned object derived from OEMatchBase is dynamically allocated and owned by the caller.

GetAtoms

GetAtoms() -> Iterable[OEMatchPair[OEAtomBase]]

Returns an iterator over OEMatchPairs which contain the atom to atom correspondences in the OEMatchBase object. The returned OEIterBase pointer should be assigned to an OEIter object to prevent memory leaks.

GetBonds

GetBonds() -> Iterable[OEMatchPair[OEBondBase]]

Returns an iterator over OEMatchPairs which contain the bond to bond correspondences in the OEMatchBase object. The returned OEIterBase pointer should be assigned to an OEIter object to prevent memory leaks.

NumAtoms

NumAtoms() -> int

Returns the number of atom equivalences in the OEMatch object.

NumBonds

NumBonds() -> int

Returns the number of bond equivalences in the OEMatch object.