FunctionalGroupHierarchy.h
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#include <RDGeneral/export.h>
#ifndef RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
#define RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
#include "FilterCatalog.h"
namespace RDKit {
//! Return the functional group hierarchy as a FilterCatalog
RDKIT_FILTERCATALOG_EXPORT const FilterCatalog &GetFunctionalGroupHierarchy();
//! Return the flattened functional group hierarchy as a string->ROMOL_SPTR map
//! The label is the name of the functional group in the hiearchy
//! e.g. Halogen.Bromine.Aliphatic
/*
/param normalized If set to true, return the flattened hierarchy
with lower case labels. [default false]
*/
RDKIT_FILTERCATALOG_EXPORT const std::map<std::string, ROMOL_SPTR>
&GetFlattenedFunctionalGroupHierarchy(bool normalized = false);
} // namespace RDKit
#endif
FilterCatalog.h
RDKit::FilterCatalog
Definition: FilterCatalog.h:112
export.h
RDKIT_FILTERCATALOG_EXPORT
#define RDKIT_FILTERCATALOG_EXPORT
Definition: export.h:161
RDKit
Std stuff.
Definition: Abbreviations.h:18
RDKit::GetFunctionalGroupHierarchy
RDKIT_FILTERCATALOG_EXPORT const FilterCatalog & GetFunctionalGroupHierarchy()
Return the functional group hierarchy as a FilterCatalog.
RDKit::GetFlattenedFunctionalGroupHierarchy
RDKIT_FILTERCATALOG_EXPORT const std::map< std::string, ROMOL_SPTR > & GetFlattenedFunctionalGroupHierarchy(bool normalized=false)