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
GetQueryID
SetQueryID
HasProtein
HasProteinSelect
Init

Constructors

OEBroodQuery()
OEBroodQuery(const OEBroodQuery &)

Default and copy constructors.

GetAttachCount

unsigned GetAttachCount() const

This method returns the number of attachment points in the query fragment.

GetHeavyCount

unsigned GetHeavyCount() const

This method returns the number of heavy atoms in the query fragment.

GetQueryID

std::string GetQueryID() const

This method returns the identifier associated with the query. If no identifier has been assigned with SetQueryID, it returns the query’s isomeric SMILES (the fragment representation) as a sensible default, so every query always has a non-empty, meaningful identifier.

SetQueryID

void SetQueryID(const std::string& id)

This method assigns a user-defined identifier to the query. The identifier is stored as string data on the query molecule, so it persists when the query is written and read with OEWriteBroodQuery and OEReadBroodQuery, and it is carried onto every OEBroodScore produced from the query (see GetQueryIDs). When no identifier is assigned, GetQueryID falls back to the query’s isomeric SMILES.

Note

Assigning an identifier is optional: by default the identifier is the query’s SMILES, which keeps queries apart during hit-list de-duplication. Assign a unique identifier when two distinct queries can share the same SMILES, so that their hits are not merged during de-duplication. In the combo-building process the identifier is also used to map each hit back to its originating query, so a unique identifier is recommended there. Two queries that share an identifier (for example, two distinct queries that share a SMILES and neither overrides the default) are treated as the same query.

HasProtein

bool HasProtein() const

This method returns true if the query contains an associated protein.

HasProteinSelect

bool HasProteinSelect() const

This method returns true if the query contains an associated selectivity protein.

Init

unsigned Init(const OEChem::OEMCMolBase& queryMol)

This method 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.