RDKit::MolEnumerator Namespace Reference

Namespaces
namespace	detail
namespace	utils

Classes
struct	LinkNode
class	LinkNodeOp
	Molecule enumeration operation corresponding to LINKNODES. More...
class	MolEnumeratorOp
	abstract base class for the a molecule enumeration operation More...
struct	MolEnumeratorParams
	Parameters used to control the molecule enumeration. More...
class	PositionVariationOp
	Molecule enumeration operation corresponding to position variation bonds. More...
class	RepeatUnitOp
	Molecule enumeration operation corresponding to SRUs. More...

Functions
RDKIT_MOLENUMERATOR_EXPORT MolBundle	enumerate (const ROMol &mol, const std::vector< MolEnumeratorParams > &paramsList)
RDKIT_MOLENUMERATOR_EXPORT MolBundle	enumerate (const ROMol &mol, size_t maxPerOperation=0)
MolBundle	enumerate (const ROMol &mol, const MolEnumeratorParams &params)

Function Documentation

enumerate() [1/3]

MolBundle RDKit::MolEnumerator::enumerate ( const ROMol &  mol, const MolEnumeratorParams &  params  )

inline

Returns a MolBundle containing the molecules resulting from applying the operator contained in params to mol.

Definition at line 275 of file MolEnumerator.h.

References enumerate().

enumerate() [2/3]

RDKIT_MOLENUMERATOR_EXPORT MolBundle RDKit::MolEnumerator::enumerate	(	const ROMol &	mol,
		const std::vector< MolEnumeratorParams > &	paramsList
	)

Returns a MolBundle containing the molecules resulting from applying the operators contained in paramsLists to mol. the operators are applied in order

NOTE: the current implementation does not support molecules which include both LINKNODE and SRU features.

Referenced by enumerate().

enumerate() [3/3]

RDKIT_MOLENUMERATOR_EXPORT MolBundle RDKit::MolEnumerator::enumerate	(	const ROMol &	mol,
		size_t	maxPerOperation = 0
	)

Returns a MolBundle containing the molecules resulting from applying the enumerable operators contained in mol.

Parameters

maxPerOperation

the maximum number of molecules which an individual operation is allowed to generate

NOTE: the current implementation does not support molecules which include both LINKNODE and SRU features.