OEFlexiOverlayOptions

class OEFlexiOverlayOptions : public OESystem::OEOptions

This class provides an interface to setup options required to perform flexible fitting between the fit molecule conformers and a reference molecule using OEFlexiOverlay.

Constructor

OEFlexiOverlayOptions() -> OEFlexiOverlayOptions
OEFlexiOverlayOptions(arg2: OEFlexiOverlayOptions) -> OEFlexiOverlayOptions

Default and copy constructors.

Assignment operator.
GetMaxOptSteps
GetMaxOptSteps() -> int
See SetMaxOptSteps method.

GetRigidOverlay
GetRigidOverlay() -> bool
See SetRigidOverlay method.

GetFlexiOverlapOptions
GetFlexiOverlapOptions() -> OEFlexiOverlapOptions
Returns a reference to the OEFlexiOverlapOptions instance as currently set. These are options related to flexible overlap optimization using shape, color, and force field. See also SetFlexiOverlapOptions method.

GetRigidOverlayOptions
GetRigidOverlayOptions() -> OEOverlayOptions
Returns a reference to the OEOverlayOptions instance as currently set. These are options related to rigid overlay optimization using shape and color. See also SetRigidOverlayOptions method.

SetMaxOptSteps
SetMaxOptSteps(value: int) -> bool
Sets the maximum number of optimization iteration steps in flexible overlay optimization. Default: 2000 steps.

SetRigidOverlay
SetRigidOverlay(value: bool) -> bool
This control flag determines whether an initial rigid overlay optimization between the fit molecule conformers and the reference system should be performed prior to flexible optimization. Default: True.

SetFlexiOverlapOptions
SetFlexiOverlapOptions(opts: OEFlexiOverlapOptions) -> None
Sets the options related to flexible overlap calculations by passing in OEFlexiOverlapOptions instance.

SetRigidOverlayOptions
SetRigidOverlayOptions(opts: OEOverlayOptions) -> None
Sets the options related to overlay optimization using shape and color by passing in OEFlexiOverlapOptions instance.