OEReceptorProteinConstraint

class OEReceptorProteinConstraint

This class holds information about a single receptor protein constraint.

GetAtom

OEChem::OEAtomBase* GetAtom(const OEChem::OEMolBase& mol) const

Return the protein atom of the receptor the constraint is associated with. The input molecule refers to the corresponding target protein.

GetType

unsigned int GetType() const

Type for the constraint (see OEProteinConstraintType).

GetEnabled

bool GetEnabled() const

Returns true if the constraint is enabled and false otherwise.

GetName

std::string GetName() const

Returns the name of the constraint.

SetAtom

void SetAtom(OEChem::OEAtomBase* atom)

Sets the atom of the receptor the constraint will be associated with.

SetType

void SetType(unsigned int type)

Sets the constraint type (see OEProteinConstraintType).

SetName

void SetEnabled(bool enabled)

Sets the name of the constraint.

SetEnabled

void SetName(std::string name)

Sets the enabled flag of the constraint.