RDKit
Open-source cheminformatics and machine learning.
ScaffoldNetwork.h File Reference
#include <RDGeneral/export.h>
#include <vector>
#include <map>
#include <string>
#include <sstream>
#include <memory>
#include <iostream>

Go to the source code of this file.

Classes

struct  RDKit::ScaffoldNetwork::ScaffoldNetworkParams
 
struct  RDKit::ScaffoldNetwork::NetworkEdge
 
struct  RDKit::ScaffoldNetwork::ScaffoldNetwork
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::ScaffoldNetwork
 

Functions

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

Variables

 Fragment = 1
 molecule -> fragment More...
 
 Generic = 2
 molecule -> generic molecule (all atoms are dummies) More...
 
 GenericBond = 3
 molecule -> generic bond molecule (all bonds single) More...
 
 RemoveAttachment = 4
 molecule -> molecule with no attachment points More...
 

Variable Documentation

◆ Fragment

Fragment = 1

molecule -> fragment

Definition at line 69 of file ScaffoldNetwork.h.

Referenced by RDKit::ScaffoldNetwork::operator<<().

◆ Generic

Generic = 2

molecule -> generic molecule (all atoms are dummies)

Definition at line 70 of file ScaffoldNetwork.h.

Referenced by RDKit::ScaffoldNetwork::operator<<().

◆ GenericBond

GenericBond = 3

molecule -> generic bond molecule (all bonds single)

Definition at line 71 of file ScaffoldNetwork.h.

Referenced by RDKit::ScaffoldNetwork::operator<<().

◆ RemoveAttachment

RemoveAttachment = 4

molecule -> molecule with no attachment points

Definition at line 72 of file ScaffoldNetwork.h.

Referenced by RDKit::ScaffoldNetwork::operator<<().