RascalMCES.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <GraphMol/RascalMCES/RascalClusterOptions.h>
#include <GraphMol/RascalMCES/RascalOptions.h>
#include <GraphMol/RascalMCES/RascalResult.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::RascalMCES

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