OEMakeReceptorOptions

class OEMakeReceptorOptions

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

The OEMakeReceptorOptions class defines the following public methods:

Constructor

OEMakeReceptorOptions();
OEMakeReceptorOptions(const OEMakeReceptorOptions &)

Default and copy constructors.

operator=

OEMakeReceptorOptions &operator=(const OEMakeReceptorOptions &)

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.

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&)
bool SetBoxMol(OEChem::oemolistream& fstream)

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. For the second overload, only the first molecule from the input oemolistream is used.

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. Allowable target masks are: OEDesignUnitComponents::TargetComplex (targetComplex), OEDesignUnitComponents::TargetComplexNoSolvent (targetComplexNoSolvent), OEDesignUnitComponents::MacroMolComponents (macroMolComponents), and OEDesignUnitComponents::Protein (protein). Default: OEDesignUnitComponents::TargetComplex.