RGroupDecomp.h File Reference

#include <RDGeneral/export.h>
#include "../RDKitBase.h"
#include <GraphMol/Substruct/SubstructMatch.h>
#include <chrono>

Go to the source code of this file.

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)