RDKit::RascalMCES Namespace Reference

Namespaces
namespace	details

Classes
class	PartitionSet
struct	RascalClusterOptions
struct	RascalOptions
class	RascalResult

Functions
RDKIT_RASCALMCES_EXPORT std::vector< RascalResult >	rascalMCES (const ROMol &mol1, const ROMol &mol2, const RascalOptions &opts=RascalOptions())
RDKIT_RASCALMCES_EXPORT std::vector< std::vector< unsigned int > >	rascalCluster (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts=RascalClusterOptions())
RDKIT_RASCALMCES_EXPORT std::vector< std::vector< unsigned int > >	rascalButinaCluster (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts=RascalClusterOptions())

Function Documentation

rascalButinaCluster()

RDKIT_RASCALMCES_EXPORT std::vector< std::vector< unsigned int > > RDKit::RascalMCES::rascalButinaCluster	(	const std::vector< std::shared_ptr< ROMol > > &	mols,
		const RascalClusterOptions &	clusOpts = RascalClusterOptions() )

Parameters

mols	: molecules to cluster
clusOpts	: (optional) cluster options

Returns

clusters as vector of vectors of unsigned ints - indices into the input mols vector

rascalCluster()

RDKIT_RASCALMCES_EXPORT std::vector< std::vector< unsigned int > > RDKit::RascalMCES::rascalCluster	(	const std::vector< std::shared_ptr< ROMol > > &	mols,
		const RascalClusterOptions &	clusOpts = RascalClusterOptions() )

Parameters

mols	: molecules to cluster
clusOpts	: (optional) cluster options

Returns

clusters as vector of vectors of unsigned ints - indices into the input mols vector

rascalMCES()

RDKIT_RASCALMCES_EXPORT std::vector< RascalResult > RDKit::RascalMCES::rascalMCES	(	const ROMol &	mol1,
		const ROMol &	mol2,
		const RascalOptions &	opts = RascalOptions() )

Parameters

mol1	: first molecule
mol2	: second molecule for MCES determination.
opts	: (optional) set of options controlling the MCES determination

Returns

: vector of RascalResult objects.