RDKit
Open-source cheminformatics and machine learning.
RGroupDecomp.h File Reference

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Classes

struct  RDKit::RGroupDecompositionParameters
 
class  RDKit::RGroupDecomposition
 

Namespaces

 RDKit
 Std stuff.
 

Typedefs

typedef std::map< std::string, boost::shared_ptr< ROMol > > RDKit::RGroupRow
 
typedef std::vector< boost::shared_ptr< ROMol > > RDKit::RGroupColumn
 
typedef std::vector< RGroupRow > RDKit::RGroupRows
 
typedef std::map< std::string, RGroupColumn > RDKit::RGroupColumns
 

Enumerations

enum  RDKit::RGroupLabels {
  RDKit::IsotopeLabels = 0x01, RDKit::AtomMapLabels = 0x02, RDKit::AtomIndexLabels = 0x04, RDKit::RelabelDuplicateLabels = 0x08,
  RDKit::AutoDetect = 0x0F
}
 
enum  RDKit::RGroupMatching { RDKit::Greedy = 0x01, RDKit::GreedyChunks = 0x02, RDKit::Exhaustive = 0x04 }
 
enum  RDKit::RGroupLabelling { RDKit::AtomMap = 0x01, RDKit::Isotope = 0x02, RDKit::MDLRGroup = 0x04 }
 
enum  RDKit::RGroupCoreAlignment { RDKit::None = 0x0, RDKit::MCS = 0x01 }
 

Functions

unsigned int RDKit::RGroupDecompose (const std::vector< ROMOL_SPTR > &cores, const std::vector< ROMOL_SPTR > &mols, RGroupRows &rows, std::vector< unsigned int > *unmatched=0, const RGroupDecompositionParameters &options=RGroupDecompositionParameters())
 
unsigned int RDKit::RGroupDecompose (const std::vector< ROMOL_SPTR > &cores, const std::vector< ROMOL_SPTR > &mols, RGroupColumns &columns, std::vector< unsigned int > *unmatched=0, const RGroupDecompositionParameters &options=RGroupDecompositionParameters())