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(const OEBroodScoreOptions &)

Default and copy constructors.

operator=

OEBroodScoreOptions &operator=(const OEBroodScoreOptions &)

Assignment operator.

GetUseBondOrder

bool GetUseBondOrder() const

See SetUseBondOrder method.

GetUseProperty

bool GetUseProperty() const

See SetUseProperty method.

GetCheckGeometry

bool GetCheckGeometry() const

See SetCheckGeometry method.

GetAttachCutoff

double GetAttachCutoff() const

See SetAttachCutoff method.

GetShapeCutoff

double GetShapeCutoff() const

See SetShapeCutoff method.

GetChargeType

unsigned GetChargeType() const

See SetChargeType method.

GetPropertyOptions

OEMolPropertyOptions& GetPropertyOptions()
const OEMolPropertyOptions& GetPropertyOptions() const

See SetPropertyOptions method.

SetUseBondOrder

bool SetUseBondOrder(const bool)

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

SetUseProperty

bool SetUseProperty(const bool)

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

SetCheckGeometry

bool SetCheckGeometry(const bool)

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

SetAttachCutoff

bool SetAttachCutoff(const double)

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

SetShapeCutoff

bool SetShapeCutoff(const double)

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

SetPropertyOptions

void SetPropertyOptions(const OEMolPropertyOptions&)

Sets options related to required molecular property values.

SetChargeType

bool SetChargeType(const unsigned)

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.