OEIsUnpairedInteractionHint

class OEIsUnpairedInteractionHint : public OESystem::OEUnaryPredicate<OEInteractionHint>

This class represents OEIsUnpairedInteractionHint functor that identifies unpaired interactions — hydrogen bond donors or acceptors, and charged groups in salt-bridge positions, that have no complementary partner in the active site.

Note

This predicate covers both unpaired hydrogen bond interactions (OEHBondInteractionHintType::UnpairedLigandDonor, OEHBondInteractionHintType::UnpairedLigandAcceptor, OEHBondInteractionHintType::UnpairedProteinDonor, OEHBondInteractionHintType::UnpairedProteinAcceptor) and unpaired salt-bridge interactions (OESaltBridgeInteractionHintType::UnpairedLigandPositive, OESaltBridgeInteractionHintType::UnpairedLigandNegative, OESaltBridgeInteractionHintType::UnpairedProteinPositive, OESaltBridgeInteractionHintType::UnpairedProteinNegative).

See also

• OEInteractionHint class

• OEIsUnpairedLigandInteractionHint predicate

• OEIsUnpairedProteinInteractionHint predicate

• OEIsHBondInteractionHint predicate

• OEIsSaltBridgeInteractionHint predicate

Constructors

OEIsUnpairedInteractionHint()

Default constructor.

operator=

OEIsUnpairedInteractionHint & operator=(const OEIsUnpairedInteractionHint &)

Assignment operator.

operator()

bool operator()(const OEInteractionHint& i) const

Returns true, if the given interaction is an unpaired hydrogen bond or unpaired salt-bridge interaction. This is equivalent to OEIsUnpairedLigandInteractionHint || OEIsUnpairedProteinInteractionHint.

CreateCopy

OESystem::OEUnaryFunction<OEInteractionHint, bool>* CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEIsUnpairedInteractionHint object is dynamically allocated and owned by the caller.

The returned copy should be deallocated using C++ delete operator in order to prevent a memory leak.