OECovalentInteractionHint

class  OECovalentInteractionHint : public OEInteractionHintTypeBase

The OECovalentInteractionHint class represents a built-in type that identifies interactions stored in an OEInteractionHintContainer object as intermolecular covalent interactions.

See also

• OEIsCovalentInteractionHint predicate

• OEInteractionHint class

• OEInteractionHintContainer class

To perceive covalent interactions:

• OEPerceiveInteractionHints function

• OEPerceiveInteractionOptions class and its methods:

  • OEPerceiveInteractionOptions::SetMaxCovalentFraction

  • OEPerceiveInteractionOptions::SetMinCovalentFraction

The following methods are publicly inherited from OEInteractionHintTypeBase:

operator=	operator==	GetName
operator!=	CreateCopy	IsValid

Constructors

OECovalentInteractionHint()

Default constructor.

OECovalentInteractionHint(const OECovalentInteractionHint &rhs)

Copy constructor.

operator=

OECovalentInteractionHint &operator=(const OECovalentInteractionHint &rhs)

Assignment operator.

CreateCopy

OEInteractionHintTypeBase *CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OECovalentInteractionHint 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.

IsValid

bool IsValid(const OEInteractionHintFragment *,
             const OEInteractionHintFragment *) const

Evaluates whether the two given fragments would form a valid covalent interaction when added to an OEInteractionHintContainer object.

It checks that each fragment contains exactly one atom, and the fragments belong to different molecules i.e. it is an intermolecular interaction.