OESimilarByRMSD
class OESimilarByRMSD : public OESystem::OEBinaryPredicate<OEChem::OEConfBase, OEChem::OEConfBase>
This class represents SimilarByRMSD, a functor that identifies if two conformers (OEConfBase) are similar.
The following methods are publicly inherited from OEBinaryPredicate:
The following methods are publicly inherited from OEBinaryFunction:
Constructors
OESimilarByRMSD(argRmsd: float) -> OESimilarByRMSD
OESimilarByRMSD(argPredicate: OESimilarByRMSD) -> OESimilarByRMSD
Default and copy constructors.
operator()
__call__(argConf1: OEConfBase, argConf2: OEConfBase) -> bool
Returns true, if the two specified conformers are similar within the specified RMSD, i.e.,
if the RMSD between the two conformers is smaller or equal to the specified value.
CreateCopy
CreateCopy() -> OESimilarByRMSD
Deep copy constructor that returns a copy of the object. The memory for the returned OESimilarByRMSD object is dynamically allocated and owned by the caller.