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() -> OEAlignmentResult

Default constructor.

OEAlignmentResult() -> OEAlignmentResult
OEAlignmentResult(rhs: OEMatchBase) -> OEAlignmentResult
OEAlignmentResult(rhs: OEAlignmentResult) -> OEAlignmentResult

Constructors an OEAlignmentResult object from a match.

OEAlignmentResult(rhs: OEMatchBase) -> OEAlignmentResult
OEAlignmentResult(rhs: OEAlignmentResult) -> OEAlignmentResult

Copy constructor.

Clear

Clear() -> None

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

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 OEMatchPair which contain the atom to atom correspondences in the OEAlignmentResult object.

GetBonds

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

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

GetRMSD

GetRMSD() -> float

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

IsValid

IsValid() -> bool

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

NumAtoms() -> int

Returns the number of atom equivalences in the OEAlignmentResult object.

NumBonds

NumBonds() -> int

Returns the number of bond equivalences in the OEAlignmentResult object.