OEBroodBuildOptions

Attention

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

class OEBroodBuildOptions : public OESystem::OEOptions

This class provides an interface to setup options required for building molecules with replaced fragments. These options are used both from OEBroodMolBuilder and OEHitlistBuilder.

The OEBroodBuildOptions class defines the following public methods:

GetBuildType and SetBuildType
GetNeutralPH and SetNeutralPH
GetTautomers and SetTautomers
GetCheckBond and SetCheckBond
GetMaxLocalStrain and SetMaxLocalStrain
GetDeltaLocalStrain and SetDeltaLocalStrain

Constructors

OEBroodBuildOptions() -> OEBroodBuildOptions
OEBroodBuildOptions(arg2: OEBroodBuildOptions) -> OEBroodBuildOptions

Default and copy constructors.

operator=

Assignment operator.

GetBuildType

GetBuildType() -> int

See SetBuildType method.

GetNeutralPH

GetNeutralPH() -> bool

See SetNeutralPH method.

GetTautomers

GetTautomers() -> bool

See SetTautomers method.

GetCheckBond

GetCheckBond() -> bool

See SetCheckBond method.

GetMaxLocalStrain

GetMaxLocalStrain() -> float

See SetMaxLocalStrain method.

SetBuildType

SetBuildType(value: int) -> bool

Sets if Build Type to be applied in constructing the new analogs. Possible choices of methods are described in OEBroodBuildType. Default: Optimize3D.

SetNeutralPH

SetNeutralPH(value: bool) -> bool

Sets if Neutral pH model to be applied on newly constructed analogs. Default: True.

SetTautomers

SetTautomers(value: bool) -> bool

Sets if Reasonable tautomer model to be applied on newly constructed analogs. Default: False.

SetCheckBond

SetCheckBond(value: bool) -> bool

Sets if Bond stability should be checked in generating hitlist. Default: True.

SetMaxLocalStrain

SetMaxLocalStrain(value: float) -> bool

Sets the Number allowable local strain in the generated hits. Default: 6.5.

GetDeltaLocalStrain

GetDeltaLocalStrain() -> bool

See SetDeltaLocalStrain method.

SetDeltaLocalStrain

SetDeltaLocalStrain(value: bool) -> bool

Sets if relative local strain between the query fragment and the analog should be used as a measure of strain, rather than the absolute local strain of the analog alone. Default: False.