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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include "../RDKitBase.h"
#include <GraphMol/Substruct/SubstructMatch.h>
Go to the source code of this file.
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 | |
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=0, 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=0, const RGroupDecompositionParameters &options=RGroupDecompositionParameters()) |