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

Go to the source code of this file.

Classes

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

Namespaces

namespace  RDKit
 Std stuff.
 

Typedefs

typedef std::map< std::string, ROMOL_SPTRRDKit::RGroupRow
 
typedef std::vector< ROMOL_SPTRRDKit::RGroupColumn
 
typedef std::vector< RGroupRowRDKit::RGroupRows
 
typedef std::map< std::string, RGroupColumnRDKit::RGroupColumns
 

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)