RDKit: FunctionalGroupHierarchy.h Source File

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FunctionalGroupHierarchy.h
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1//
2// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
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32
33#include <RDGeneral/export.h>
34#ifndef RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
35#define RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
36#include "FilterCatalog.h"
37
38namespace RDKit {
39//! Return the functional group hierarchy as a FilterCatalog
40 RDKIT_FILTERCATALOG_EXPORT 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 RDKIT_FILTERCATALOG_EXPORT const std::map<std::string, ROMOL_SPTR> &
49GetFlattenedFunctionalGroupHierarchy(bool normalized = false);
50} // namespace RDKit
51
52#endif
FilterCatalog.h
RDKit::FilterCatalog
Definition FilterCatalog.h:122
export.h
RDKIT_FILTERCATALOG_EXPORT
#define RDKIT_FILTERCATALOG_EXPORT
Definition export.h:185
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::GetFlattenedFunctionalGroupHierarchy
RDKIT_FILTERCATALOG_EXPORT const std::map< std::string, ROMOL_SPTR > & GetFlattenedFunctionalGroupHierarchy(bool normalized=false)
RDKit::GetFunctionalGroupHierarchy
RDKIT_FILTERCATALOG_EXPORT const FilterCatalog & GetFunctionalGroupHierarchy()
Return the functional group hierarchy as a FilterCatalog.