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(const OEBroodBuildOptions &)

Default and copy constructors.

operator=

Assignment operator.

GetBuildType

unsigned GetBuildType() const

See SetBuildType method.

GetNeutralPH

bool GetNeutralPH() const

See SetNeutralPH method.

GetTautomers

bool GetTautomers() const

See SetTautomers method.

GetCheckBond

bool GetCheckBond() const

See SetCheckBond method.

GetMaxLocalStrain

double GetMaxLocalStrain() const

See SetMaxLocalStrain method.

SetBuildType

bool SetBuildType(const unsigned)

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

SetNeutralPH

bool SetNeutralPH(const bool)

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

SetTautomers

bool SetTautomers(const bool)

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

SetCheckBond

bool SetCheckBond(const bool)

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

SetMaxLocalStrain

bool SetMaxLocalStrain(const double)

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

GetDeltaLocalStrain

bool GetDeltaLocalStrain() const

See SetDeltaLocalStrain method.

SetDeltaLocalStrain

bool SetDeltaLocalStrain(const 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.