OEFragOptions

class OEFragOptions
This class provides an interface to setup options required for generating fragment coordinates for a specific type of fragment. A fragment is a building block that is used for initial 3D structure generation of molecules.

See also

OEFragBuilderOptions class

The OEFragOptions class defines the following public methods:

GetEnergyWindow and SetEnergyWindow

GetFragGen and SetFragGen

GetFragKeep and SetFragKeep

GetRMS and SetRMS

GetTimeLimit and SetTimeLimit
Constructors
OEFragOptions() -> OEFragOptions
OEFragOptions(arg2: OEFragOptions) -> OEFragOptions
Default and copy constructors.
GetEnergyWindow
GetEnergyWindow() -> float
See the SetEnergyWindow method.
GetFragGen
GetFragGen() -> int
See the SetFragGen method.
GetFragKeep
GetFragKeep() -> int
See the SetFragKeep method.
GetRMS
GetRMS() -> float
See the SetRMS method.
GetTimeLimit
GetTimeLimit() -> float
See the SetTimeLimit method.
SetEnergyWindow
SetEnergyWindow(value: float) -> bool
Sets the maximum allowable energy difference between the lowest and the highest energy fragment conformers, in units of kcal/mol. Default: 8.0 kcal/mol
SetFragGen
SetFragGen(value: int) -> bool
Sets the maximum number of fragment conformers to generate in obtaining the ensemble of fragment conformers. Default: 40
SetFragKeep
SetFragKeep(value: int) -> bool
Sets the maximum number of fragments to keep from the generated ensemble. Default: 1
SetRMS
SetRMS(value: float) -> bool
Sets the RMS distance (Root Mean Square Cartesian distance) below which two conformers are treated as duplicates. Default: 0.1

SetTimeLimit
SetTimeLimit(value: float) -> bool
Sets the maximum allowable time for generating conformers of a fragment, in units of seconds. Default: 300.0 s