OEBroodQuery

Attention

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

class OEBroodQuery

This class defines objects that represent a Brood query.

The OEBroodQuery class defines the following public methods:

GetAttachCount
GetHeavyCount
HasProtein
HasProteinSelect
Init

Constructors

OEBroodQuery()
OEBroodQuery(const OEBroodQuery &)

Default and copy constructors.

operator=

OEBroodQuery &operator=(const OEBroodQuery &)

Assignment operator.

GetAttachCount

unsigned GetAttachCount() const

Returns the number of attachment points in the query fragment.

GetHeavyCount

unsigned GetHeavyCount() const

Returns the number of heavy atoms in the query fragment.

HasProtein

bool HasProtein() const

Returns true if the query contains an associated protein.

HasProteinSelect

bool HasProteinSelect() const

Returns true if the query contains an associated selectivity protein.

Init

unsigned Init(const OEChem::OEMCMolBase &queryMol)

Initializes the query from contents in the specified query molecule. A query molecule is an OEMol containing a set of specific data tags. The method returns OEBroodStatusCode::Success if the initialization is successful, otherwise it returns an error code from the OEBroodStatusCode namespace.