RDKit
Open-source cheminformatics and machine learning.
RDKit::ScaffoldNetwork Namespace Reference

Namespaces

 detail
 

Classes

struct  NetworkEdge
 
struct  ScaffoldNetwork
 
struct  ScaffoldNetworkParams
 

Functions

template<typename T >
void updateScaffoldNetwork (const T &mols, ScaffoldNetwork &network, const ScaffoldNetworkParams &params)
 update an existing ScaffoldNetwork using a set of molecules More...
 
template<typename T >
ScaffoldNetwork createScaffoldNetwork (const T &mols, const ScaffoldNetworkParams &params)
 create a new ScaffoldNetwork for a set of molecules More...
 
std::ostream & operator<< (std::ostream &ostr, const RDKit::ScaffoldNetwork::EdgeType &e)
 allows nodes to output nicely as strings More...
 
std::ostream & operator<< (std::ostream &ostr, const RDKit::ScaffoldNetwork::NetworkEdge &e)
 allows edges to output nicely as strings More...
 
RDKIT_SCAFFOLDNETWORK_EXPORT ScaffoldNetworkParams getBRICSNetworkParams ()
 

Function Documentation

◆ createScaffoldNetwork()

template<typename T >
ScaffoldNetwork RDKit::ScaffoldNetwork::createScaffoldNetwork ( const T &  mols,
const ScaffoldNetworkParams params 
)

create a new ScaffoldNetwork for a set of molecules

Definition at line 131 of file ScaffoldNetwork.h.

References updateScaffoldNetwork().

◆ getBRICSNetworkParams()

RDKIT_SCAFFOLDNETWORK_EXPORT ScaffoldNetworkParams RDKit::ScaffoldNetwork::getBRICSNetworkParams ( )

returns parameters for constructing scaffold networks using BRICS fragmentation

◆ operator<<() [1/2]

std::ostream& RDKit::ScaffoldNetwork::operator<< ( std::ostream &  ostr,
const RDKit::ScaffoldNetwork::EdgeType &  e 
)
inline

allows nodes to output nicely as strings

Definition at line 138 of file ScaffoldNetwork.h.

References Fragment, Generic, GenericBond, and RemoveAttachment.

◆ operator<<() [2/2]

std::ostream& RDKit::ScaffoldNetwork::operator<< ( std::ostream &  ostr,
const RDKit::ScaffoldNetwork::NetworkEdge e 
)
inline

◆ updateScaffoldNetwork()

template<typename T >
void RDKit::ScaffoldNetwork::updateScaffoldNetwork ( const T &  mols,
ScaffoldNetwork network,
const ScaffoldNetworkParams params 
)

update an existing ScaffoldNetwork using a set of molecules

Referenced by createScaffoldNetwork().