OEBroodScoreOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEBroodScoreOptions : public OESystem::OEOptions

This class provides an interface to setup options required for finding bioisosteric fragment replacement matches, used with scoring fragments while performing overlay optimization with OEBroodOverlay.

The OEBroodScoreOptions class defines the following public methods:

GetUseBondOrder and SetUseBondOrder
GetUseProperty and SetUseProperty
GetCheckGeometry and SetCheckGeometry
GetAttachCutoff and SetAttachCutoff
GetShapeCutoff and SetShapeCutoff
GetChargeType and SetChargeType
GetPropertyOptions and SetPropertyOptions

Constructors

OEBroodScoreOptions() -> OEBroodScoreOptions
OEBroodScoreOptions(arg2: OEBroodScoreOptions) -> OEBroodScoreOptions

Default and copy constructors.

operator=

Assignment operator.

GetUseBondOrder

GetUseBondOrder() -> bool

See SetUseBondOrder method.

GetUseProperty

GetUseProperty() -> bool

See SetUseProperty method.

GetCheckGeometry

GetCheckGeometry() -> bool

See SetCheckGeometry method.

GetAttachCutoff

GetAttachCutoff() -> float

See SetAttachCutoff method.

GetShapeCutoff

GetShapeCutoff() -> float

See SetShapeCutoff method.

GetChargeType

GetChargeType() -> int

See SetChargeType method.

GetPropertyOptions

GetPropertyOptions() -> OEMolPropertyOptions

See SetPropertyOptions method.

SetUseBondOrder

SetUseBondOrder(value: bool) -> bool

Sets if Same attachment bond order should be required for a possible match. Default: True.

SetUseProperty

SetUseProperty(value: bool) -> bool

Sets if Fragment property should be checked for a possible match. Default: False.

SetCheckGeometry

SetCheckGeometry(value: bool) -> bool

Sets if Minimal geometric difference should be required for a possible match. Default: True.

SetAttachCutoff

SetAttachCutoff(value: float) -> bool

Sets the Minimum acceptable attachment tanimoto for a possible match. Default: 0.78.

SetShapeCutoff

SetShapeCutoff(value: float) -> bool

Sets the Minimum acceptable shape tanimoto for a possible match. Default: 0.6.

SetPropertyOptions

SetPropertyOptions(opts: OEMolPropertyOptions) -> None

Sets options related to required molecular property values.

SetChargeType

SetChargeType(value: int) -> bool

Sets the partial charge model to use for electrostatic Tanimoto calculations when scoring with the ET score type. Legal values: MMFF94 and NoOp. (NoOp means to use charges already on the molecule, as with the BROOD option fileChrg.) Default: MMFF94.