OEBroodDBPacket

Attention

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

class OEBroodDBPacket

This class defines objects that hold a chunk of fragment data corresponding to a Brood database. The packet contain additional metadata information that can be used to check its relevance for bioisosteric replacement of a specific OEBroodQuery.

The OEBroodDBPacket class defines the following public methods:

GetIdx
GetFragCount
GetFrags
IsValid
Load
ToRecord

Constructors

OEBroodDBPacket()
OEBroodDBPacket(const OEBroodDBPacket &)

Default and copy constructors.

operator=

OEBroodDBPacket &operator=(const OEBroodDBPacket &)

Assignment operator.

GetIdx

unsigned GetIdx() const

Returns the index corresponding to database storage.

GetFragCount

unsigned GetFragCount() const

Returns the number of fragments contained in the packet.

GetFrags

OESystem::OEIterBase<OEChem::OEMCMolBase>* GetFrags() const;

Returns fragments that are contained in the packet.

IsValid

bool IsValid(const OEBroodDBFilter &filter)

Returns if the packet contents are relevant for OEBroodQuery associated with the OEBroodDBFilter.

Load

bool Load(const OEDataFlow::OERecord &)

Loads the contents of packet from a OERecord.

ToRecord

bool ToRecord(OEDataFlow::OERecord &) const

Saves the contents of packet into a OERecord.