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

Constructor

OEROCSQueryModelOptions();
OEROCSQueryModelOptions(const OEROCSQueryModelOptions &)

Default and copy constructors.

operator=

OEROCSQueryModelOptions &operator=(const OEROCSQueryModelOptions &)

GetColorForceField

const OEColorForceField* GetColorForceField() const

See SetColorForceField method.

GetMergeColorAtoms

bool GetMergeColorAtoms() const

See SetMergeColorAtoms method.

GetMaxMoleculesPerModel

unsigned GetMaxMoleculesPerModel() const

See SetMaxMoleculesPerModel method.

GetNumModels

unsigned GetNumModels() const

See SetNumModels method.

SetColorForceField

bool SetColorForceField(unsigned int type)
bool SetColorForceField(OEPlatform::oeistream &is)
bool SetColorForceField(const std::string &filename)
bool SetColorForceField(const OEColorForceField &cff)

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

SetMergeColorAtoms

bool SetMergeColorAtoms(const bool)

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

SetMaxMoleculesPerModel

bool SetMaxMoleculesPerModel(const unsigned)

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

SetNumModels

bool SetNumModels(const unsigned)

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