OEProteinFlexOptions¶

class OEProteinFlexOptions : public OESystem::OEOptions

This class provides an interface to setup protein flexibility for flexible protein optimization, as used in OEFlexProteinLigandOptimizer.

The OEProteinFlexOptions class defines the following public methods:

GetFlexRange and SetFlexRange
GetResidueID and SetResidueID

Constructor¶

OEProteinFlexOptions();
OEProteinFlexOptions(const OEProteinFlexOptions &)

Default and copy constructors.

operator=¶

OEProteinFlexOptions &operator=(const OEProteinFlexOptions &)

GetFlexRange¶

double GetFlexRange() const

See SetFlexRange method.

GetResidueID¶

const OEProton::OEChargeEngineBase* GetResidueID() const

See SetResidueID method.

SetFlexRange¶

bool SetFlexRange(const double)

Sets the flexibility range for protein flexibility. All the complete residues of the protein within the specified range (distance) from the ligand are considered flexible. Default: 2.0.

SetResidueID¶

bool SetResidueID(const std::string&)

Sets the residue ID of the residues to be treated as flexible, using regular expressions. If this is specified, the FlexRange is ignored. Default: None.