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