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
OEProteinFlexOptions(arg2: OEProteinFlexOptions) -> OEProteinFlexOptions

Default and copy constructors.

GetFlexRange

GetFlexRange() -> float

See SetFlexRange method.

GetResidueID

GetResidueID() -> str

See SetResidueID method.

SetFlexRange

SetFlexRange(value: float) -> bool

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

SetResidueID(value: str) -> bool

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.