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`

Constructors¶

OEAlignmentResult()

Default constructor.

OEAlignmentResult(const OEChem::OEMatchBase &match)

Constructors an OEAlignmentResult object from a match.

OEAlignmentResult(const OEAlignmentResult &rhs)

Copy 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.

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.

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.