RDKit
Open-source cheminformatics and machine learning.
FunctionalGroupHierarchy.h
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32 
33 #ifndef RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
34 #define RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
35 #include "FilterCatalog.h"
36 
37 
38 namespace RDKit {
39 //! Return the functional group hierarchy as a FilterCatalog
40 const FilterCatalog &GetFunctionalGroupHierarchy();
41 //! Return the flattened functional group hierarchy as a string->ROMOL_SPTR map
42 //! The label is the name of the functional group in the hiearchy
43 //! e.g. Halogen.Bromine.Aliphatic
44 /*
45  /param normalized If set to true, return the flattened hierarchy
46  with lower case labels. [default false]
47 */
48 const std::map<std::string, ROMOL_SPTR> &GetFlattenedFunctionalGroupHierarchy(
49  bool normalized=false);
50 }
51 
52 #endif
const FilterCatalog & GetFunctionalGroupHierarchy()
Return the functional group hierarchy as a FilterCatalog.
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
const std::map< std::string, ROMOL_SPTR > & GetFlattenedFunctionalGroupHierarchy(bool normalized=false)