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 69 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 140 of file ScaffoldNetwork.h.

References createScaffoldNetwork(), RDKit::rdvalue_is(), and updateScaffoldNetwork().

Referenced by createScaffoldNetwork().

getBRICSNetworkParams()

RDKIT_SCAFFOLDNETWORK_EXPORT ScaffoldNetworkParams RDKit::ScaffoldNetwork::getBRICSNetworkParams

(

)

returns parameters for constructing scaffold networks using BRICS fragmentation

References getBRICSNetworkParams().

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 147 of file ScaffoldNetwork.h.

References Fragment, Generic, GenericBond, Initialize, RDKit::rdvalue_is(), 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 172 of file ScaffoldNetwork.h.

References RDKit::rdvalue_is().

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().