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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RDKIT_RGROUPDECOMP_H
12 #define RDKIT_RGROUPDECOMP_H
14 #include "../RDKitBase.h"
69 unsigned int alignment =
MCS,
70 unsigned int chunkSize = 5,
71 bool matchOnlyAtRGroups =
false,
72 bool removeHydrogenOnlyGroups =
true,
73 bool removeHydrogensPostMatch =
true)
75 matchingStrategy(strategy),
76 rgroupLabelling(labelling),
79 onlyMatchAtRGroups(matchOnlyAtRGroups),
80 removeAllHydrogenRGroups(removeHydrogenOnlyGroups),
81 removeHydrogensPostMatch(removeHydrogensPostMatch),
94 typedef std::map<std::string, boost::shared_ptr<ROMol>>
RGroupRow;
100 struct RGroupDecompData;
102 RGroupDecompData *data;
130 const std::vector<ROMOL_SPTR> &cores,
const std::vector<ROMOL_SPTR> &mols,
131 RGroupRows &rows, std::vector<unsigned int> *unmatched =
nullptr,
136 const std::vector<ROMOL_SPTR> &cores,
const std::vector<ROMOL_SPTR> &mols,
137 RGroupColumns &columns, std::vector<unsigned int> *unmatched =
nullptr,
bool removeHydrogensPostMatch
RGroupColumns getRGroupsAsColumns() const
return rgroups in column order group[attachment_point][row] = ROMol
RWMol is a molecule class that is intended to be edited.
bool prepareCore(RWMol &, const RWMol *alignCore)
RGroupRows getRGroupsAsRows() const
return rgroups in row order group[row][attachment_point] = ROMol
std::vector< RGroupRow > RGroupRows
RGroupDecomposition(const ROMol &core, const RGroupDecompositionParameters ¶ms=RGroupDecompositionParameters())
RGroupDecompositionParameters(unsigned int labels=AutoDetect, unsigned int strategy=GreedyChunks, unsigned int labelling=AtomMap|MDLRGroup, unsigned int alignment=MCS, unsigned int chunkSize=5, bool matchOnlyAtRGroups=false, bool removeHydrogenOnlyGroups=true, bool removeHydrogensPostMatch=true)
std::map< std::string, RGroupColumn > RGroupColumns
int add(const ROMol &mol)
RDKIT_RGROUPDECOMPOSITION_EXPORT unsigned int 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())
std::vector< boost::shared_ptr< ROMol > > RGroupColumn
bool removeAllHydrogenRGroups
unsigned int rgroupLabelling
std::map< std::string, boost::shared_ptr< ROMol > > RGroupRow
RGroupDecomposition(const std::vector< ROMOL_SPTR > &cores, const RGroupDecompositionParameters ¶ms=RGroupDecompositionParameters())
#define RDKIT_RGROUPDECOMPOSITION_EXPORT
unsigned int autoGetLabels(const RWMol &)
unsigned int matchingStrategy
std::vector< std::string > getRGroupLabels() const
return the current group labels