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<<().