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_SPTR >	RDKit::RGroupRow
typedef std::vector< ROMOL_SPTR >	RDKit::RGroupColumn
typedef std::vector< RGroupRow >	RDKit::RGroupRows
typedef std::map< std::string, RGroupColumn >	RDKit::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)