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:

operator() CreateCopy CreatePredicateCopy

The following methods are publicly inherited from OEBinaryFunction:

operator() CreateCopy

Constructors

OESimilarByRMSD(const OESimilarByRMSD&)
OESimilarByRMSD(const double rmsd)

Default and copy constructors.

operator=

OESimilarByRMSD &operator=(const OESimilarByRMSD&)

operator()

bool operator()(const OEChem::OEConfBase& conf1, const OEChem::OEConfBase& conf2) const

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

OESystem::OEBinaryPredicate<const OEChem::OEConfBase, const OEChem::OEConfBase>::base_type *CreateCopy() const

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.