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),
85 unsigned int autoGetLabels(
const RWMol &);
88 bool prepareCore(
RWMol &,
const RWMol *alignCore);
94 typedef std::map<std::string, boost::shared_ptr<ROMol>>
RGroupRow;
100 struct RGroupDecompData;
102 RGroupDecompData *data;
117 int add(
const ROMol &mol);
121 std::vector<std::string> getRGroupLabels()
const;
124 RGroupRows getRGroupsAsRows()
const;
126 RGroupColumns getRGroupsAsColumns()
const;
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,
RWMol is a molecule class that is intended to be edited.
bool removeHydrogensPostMatch
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())
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::vector< boost::shared_ptr< ROMol > > RGroupColumn
#define RDKIT_RGROUPDECOMPOSITION_EXPORT
std::vector< RGroupRow > RGroupRows
bool removeAllHydrogenRGroups
std::map< std::string, boost::shared_ptr< ROMol > > RGroupRow
std::map< std::string, RGroupColumn > RGroupColumns
unsigned int rgroupLabelling
unsigned int matchingStrategy