OEMakeReceptorOptions¶

class OEMakeReceptorOptions

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 &)

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&)
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.

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.