RDKit
Open-source cheminformatics and machine learning.
RGroupDecomp.h File Reference
#include <RDGeneral/export.h>
#include "../RDKitBase.h"
#include <GraphMol/Substruct/SubstructMatch.h>
#include <chrono>

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Classes

struct  RDKit::RGroupDecompositionProcessResult
 
struct  RDKit::RGroupDecompositionParameters
 
class  RDKit::UsedLabelMap
 
class  RDKit::RGroupDecomposition
 

Namespaces

namespace  RDKit
 Std stuff.
 

Typedefs

typedef std::map< std::string, ROMOL_SPTR > RDKit::RGroupRow
 
typedef std::vector< ROMOL_SPTR > 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::MDLRGroupLabels = 0x10 , RDKit::DummyAtomLabels = 0x20 , RDKit::AutoDetect = 0xFF
}
 
enum  RDKit::RGroupMatching {
  RDKit::Greedy = 0x01 , RDKit::GreedyChunks = 0x02 , RDKit::Exhaustive = 0x04 , RDKit::NoSymmetrization = 0x08 ,
  RDKit::GA = 0x10
}
 
enum  RDKit::RGroupLabelling { RDKit::AtomMap = 0x01 , RDKit::Isotope = 0x02 , RDKit::MDLRGroup = 0x04 }
 
enum  RDKit::RGroupCoreAlignment { RDKit::None = 0x0 , RDKit::NoAlignment = 0x0 , RDKit::MCS = 0x01 }
 
enum  RDKit::RGroupScore { RDKit::Match = 0x1 , RDKit::FingerprintVariance = 0x4 }
 

Functions

RDKIT_RGROUPDECOMPOSITION_EXPORT unsigned int RDKit::RGroupDecompose (const std::vector< ROMOL_SPTR > &cores, const std::vector< ROMOL_SPTR > &mols, RGroupRows &rows, std::vector< unsigned int > *unmatched=nullptr, const RGroupDecompositionParameters &options=RGroupDecompositionParameters())
 
RDKIT_RGROUPDECOMPOSITION_EXPORT unsigned int RDKit::RGroupDecompose (const std::vector< ROMOL_SPTR > &cores, const std::vector< ROMOL_SPTR > &mols, RGroupColumns &columns, std::vector< unsigned int > *unmatched=nullptr, const RGroupDecompositionParameters &options=RGroupDecompositionParameters())
 
bool RDKit::checkForTimeout (const std::chrono::steady_clock::time_point &t0, double timeout, bool throwOnTimeout=true)