RDKit
Open-source cheminformatics and machine learning.
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Classes | Namespaces | Functions
RascalDetails.h File Reference
#include <RDGeneral/export.h>
#include <map>
#include <GraphMol/RascalMCES/RascalOptions.h>
#include <GraphMol/RascalMCES/RascalResult.h>

Go to the source code of this file.

Classes

struct  RDKit::RascalMCES::details::ClusNode
 

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::RascalMCES
 
namespace  RDKit::RascalMCES::details
 

Functions

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier1Sim (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, std::map< int, std::vector< std::pair< int, int > > > &degSeqs2)
 
RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier2Sim (const ROMol &mol1, const ROMol &mol2, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs2, const std::vector< unsigned int > &bondLabels1, const std::vector< unsigned int > &bondLabels2)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::getBondLabels (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const RascalOptions &opts, std::vector< unsigned int > &bondLabels1, std::vector< unsigned int > &bondLabels2)
 
std::vector< std::vector< ClusNode > > RDKit::RascalMCES::details::buildProximityGraph (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts)
 
RDKIT_RASCALMCES_EXPORT bool RDKit::RascalMCES::details::resultCompare (const RascalResult &res1, const RascalResult &res2)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::extractClique (const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtxPairs, bool swapped, std::vector< std::pair< int, int > > &bondMatches)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::cleanSmarts (std::string &smarts)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printBondMatches (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printAtomMatches (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printScores (const RascalResult &res, std::ostream &os)
 
RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::johnsonSimilarity (const std::vector< std::pair< int, int > > &bondMatches, const std::vector< std::pair< int, int > > &atomMatches, const RDKit::ROMol &mol1, const RDKit::ROMol &mol2)