OEROCSQueryModelOptions

Attention

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

class OEROCSQueryModelOptions : public OESystem::OEOptions

This class provides an interface to setup options required for building a ROCS query model using OEROCSQueryModelBuilder.

The OEROCSQueryModelOptions class defines the following public methods:

GetColorForceField and SetColorForceField
GetMergeColorAtoms and SetMergeColorAtoms
GetMaxMoleculesPerModel and SetMaxMoleculesPerModel
GetNumModels and SetNumModels
CreateCopy

Constructor

OEROCSQueryModelOptions() -> OEROCSQueryModelOptions
OEROCSQueryModelOptions(arg2: OEROCSQueryModelOptions) -> OEROCSQueryModelOptions

Default and copy constructors.

CreateCopy

CreateCopy() -> OEROCSQueryModelOptions

Creates and returns a deep copy of this object.

GetColorForceField

GetColorForceField() -> OEColorForceField

See SetColorForceField method.

GetMergeColorAtoms

GetMergeColorAtoms() -> bool

See SetMergeColorAtoms method.

GetMaxMoleculesPerModel

GetMaxMoleculesPerModel() -> int

See SetMaxMoleculesPerModel method.

GetNumModels

GetNumModels() -> int

See SetNumModels method.

SetColorForceField

SetColorForceField(value: int) -> bool
SetColorForceField(value: oeistream) -> bool
SetColorForceField(value: str) -> bool
SetColorForceField(value: OEColorForceField) -> bool

Sets the color force field to be used. By default the ImplicitMillsDean color force field is used.

SetMergeColorAtoms

SetMergeColorAtoms(value: bool) -> bool

Sets flag if color atoms should be merged if applicable. Default: True

SetMaxMoleculesPerModel

SetMaxMoleculesPerModel(value: int) -> bool

Sets the maximum number of molecules to be combined in creating a single query. Default: 3

SetNumModels

SetNumModels(value: int) -> bool

Sets the maximum number query model to be returned from modeling building. Default: 1