OEAlignmentResult

class OEAlignmentResult : public OEChem::OEMatchBase

The OEAlignmentResult class is a concrete instance of the OEMatchBase abstract base class. An OEAlignmentResult object represents a pairwise correspondence between atoms and/or bonds in two different molecules being aligned by the OEPrepareAlignedDepiction function.

The following methods are publicly inherited from OEMatchBase:

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

See also

Constructors

OEAlignmentResult()

Default constructor.

OEAlignmentResult(const OEAlignmentResult &rhs)

Default constructor.

operator=

OEAlignmentResult &operator=(const OEAlignmentResult &rhs)

Assignment operator.

Clear

void Clear()

Removes all atom and bond of pairs from the OEAlignmentResult object.

CreateCopy

OEMatchBase *CreateCopy() const

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

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

Returns an iterator over OEMatchPair which contain the atom to atom correspondences in the OEAlignmentResult object.

See also

OEMatchPair class in the OEChem TK manual

GetBonds

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

Returns an iterator over OEMatchPair which contain the bond to bond correspondences in the OEAlignmentResult object.

See also

OEMatchPair class in the OEChem TK manual

GetRMSD

double GetRMSD() const

Returns the RMSD of the alignment based on the correspondence stored in the OEAlignmentResult object.

IsValid

bool IsValid() const

Returns true if there at least one atom to atom or bond to bonds correspondence is stored in the OEAlignmentResult object i.e. whether the alignment performed by the OEAlignmentResult function was successful.

NumAtoms

unsigned int NumAtoms() const

Returns the number of atom equivalences in the OEAlignmentResult object.

NumBonds

unsigned int NumBonds() const

Returns the number of bond equivalences in the OEAlignmentResult object.