OEMakeReceptorOptions¶

class OEMakeReceptorOptions

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

The OEMakeReceptorOptions class defines the following public methods:

GetBoxExtension and SetBoxExtension
GetBoxMol and SetBoxMol
GetNegativeImageType and SetNegativeImageType
GetTargetMask and SetTargetMask

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. Allowed methods are defined in the OEDesignUnitComponents namespace. Default: OEDesignUnitComponents::targetComplexNoSolvent.