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
GetRingOnly and SetRingOnly
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.

GetRingOnly¶

int GetRingOnly() const

See SetRingOnly 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 proterty 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.

SetRingOnly¶

bool SetRingOnly(const int)

Sets the requirement for rings in selecting a fragment. This flag has to do with a count of the number of ring atoms in the shortest path between attachment points in a fragment. In cases with more than 2 attachment points, all shortest paths are calculated and the number of ring atoms is summed. Default: -2

SetPropertyOptions¶

void SetPropertyOptions(const OEMolPropertyOptions&)

Sets options related to required molecular property values.