RDKit::ScaffoldNetwork Namespace Reference

Namespaces
namespace	detail

Classes
struct	NetworkEdge
struct	ScaffoldNetwork
struct	ScaffoldNetworkParams

Enumerations
enum class	EdgeType {   Fragment = 1 , Generic = 2 , GenericBond = 3 , RemoveAttachment = 4 ,   Initialize = 5 }

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

Enumeration Type Documentation

EdgeType

enum class RDKit::ScaffoldNetwork::EdgeType

strong

Enumerator
Fragment	molecule -> fragment
Generic	molecule -> generic molecule (all atoms are dummies)
GenericBond	molecule -> generic bond molecule (all bonds single)
RemoveAttachment	molecule -> molecule with no attachment points
Initialize	molecule -> flattened molecule

Definition at line 68 of file ScaffoldNetwork.h.

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 139 of file ScaffoldNetwork.h.

References createScaffoldNetwork(), and updateScaffoldNetwork().

Referenced by createScaffoldNetwork().

getBRICSNetworkParams()

RDKIT_SCAFFOLDNETWORK_EXPORT ScaffoldNetworkParams RDKit::ScaffoldNetwork::getBRICSNetworkParams

(

)

returns parameters for constructing scaffold networks using BRICS fragmentation

References getBRICSNetworkParams(), and RDKIT_SCAFFOLDNETWORK_EXPORT.

Referenced by getBRICSNetworkParams().

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 146 of file ScaffoldNetwork.h.

References Fragment, Generic, GenericBond, Initialize, and RemoveAttachment.

operator<<() [2/2]

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

inline

allows edges to output nicely as strings

Definition at line 171 of file ScaffoldNetwork.h.

References RDKit::ScaffoldNetwork::NetworkEdge::beginIdx, RDKit::ScaffoldNetwork::NetworkEdge::endIdx, and RDKit::ScaffoldNetwork::NetworkEdge::type.

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

References updateScaffoldNetwork().

Referenced by createScaffoldNetwork(), and updateScaffoldNetwork().