OEMakeReceptorOptions

class OEMakeReceptorOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEMakeReceptor.

The OEMakeReceptorOptions class defines the following public methods:

GetAutoConstraints and SetAutoConstraints
GetBoxExtension and SetBoxExtension
GetBoxMol and SetBoxMol
GetNegativeImageType and SetNegativeImageType
GetTargetMask and SetTargetMask
GetTargetPred and SetTargetPred

Constructor

OEMakeReceptorOptions()
OEMakeReceptorOptions(const OEMakeReceptorOptions &)

Default and copy constructors.

operator=

OEMakeReceptorOptions &operator=(const OEMakeReceptorOptions &)

Assignment operator.

GetAutoConstraints

bool GetAutoConstraints() const

See SetAutoConstraints method.

GetBoxExtension

double GetBoxExtension() const

See SetBoxExtension method.

GetBoxMol

const OEChem::OEMolBase& GetBoxMol() const

See SetBoxMol method.

GetNegativeImageType

unsigned GetNegativeImageType() const

See SetNegativeImageType method.

GetTargetMask

unsigned GetTargetMask() const

See SetTargetMask method.

GetTargetPred

std::string GetTargetPred() const

See SetTargetPred method.

SetAutoConstraints

bool SetAutoConstraints(const bool)

Sets flag if protein constraints should be automatically detected and added to the receptor. The auto generated constraints are kept as disabled. Default: True.

SetBoxExtension

bool SetBoxExtension(const double)

Sets the amount for each box face to be extended relative to the minimum box enclosing the BoxMol. Default: 0.0.

SetBoxMol

bool SetBoxMol(const OEChem::OEMolBase& value)

Sets the molecule representing the active site on the proteinStructure. The minimum size box that encloses the molecule plus any desired extension is used as the active site encloser.

SetNegativeImageType

bool SetNegativeImageType(const unsigned)

Sets the negative image type to be generated. Allowed methods are defined in the OENegativeImageType namespace. Default is OENegativeImageType::StandardShape.

SetTargetMask

bool SetTargetMask(const unsigned)

Sets the target mask specifying the components of the design unit to be used as receptor target. Allowed methods are defined in the OEDesignUnitComponents namespace. Default: targetComplexNoSolvent.

SetTargetPred

bool SetTargetPred(const std::string)

Sets the target predicate which subsets the components in the TargetMask from the design unit if it matches anything in a specific component.