RDKit
Open-source cheminformatics and machine learning.
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Abbreviations.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <utility>
#include <vector>
#include <string>
#include <memory>

Go to the source code of this file.

Classes

struct  RDKit::Abbreviations::AbbreviationDefinition
 
struct  RDKit::Abbreviations::AbbreviationMatch
 

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::Abbreviations
 
namespace  RDKit::Abbreviations::common_properties
 
namespace  RDKit::Abbreviations::Utils
 

Macros

#define RD_ABBREVIATIONS_H
 

Functions

RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationDefinitionRDKit::Abbreviations::Utils::getDefaultAbbreviations ()
 returns the default set of abbreviation definitions
 
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationDefinitionRDKit::Abbreviations::Utils::getDefaultLinkers ()
 returns the default set of linker definitions
 
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationDefinitionRDKit::Abbreviations::Utils::parseAbbreviations (const std::string &text, bool removeExtraDummies=false, bool allowConnectionToDummies=false)
 parses a string describing abbreviation matches and returns the result
 
std::vector< AbbreviationDefinitionRDKit::Abbreviations::Utils::parseLinkers (const std::string &text)
 equivalent to calling parseAbbreviations(text,true,true)
 
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationMatchRDKit::Abbreviations::findApplicableAbbreviationMatches (const ROMol &mol, const std::vector< AbbreviationDefinition > &abbrevs, double maxCoverage=0.4)
 returns all matches for the abbreviations across the molecule
 
RDKIT_ABBREVIATIONS_EXPORT void RDKit::Abbreviations::applyMatches (RWMol &mol, const std::vector< AbbreviationMatch > &matches)
 
RDKIT_ABBREVIATIONS_EXPORT void RDKit::Abbreviations::labelMatches (RWMol &mol, const std::vector< AbbreviationMatch > &matches)
 creates "SUP" SubstanceGroups on the molecule describing the abbreviation
 
RDKIT_ABBREVIATIONS_EXPORT void RDKit::Abbreviations::condenseMolAbbreviations (RWMol &mol, const std::vector< AbbreviationDefinition > &abbrevs, double maxCoverage=0.4, bool sanitize=true)
 
RDKIT_ABBREVIATIONS_EXPORT void RDKit::Abbreviations::labelMolAbbreviations (RWMol &mol, const std::vector< AbbreviationDefinition > &abbrevs, double maxCoverage=0.4)
 
RDKIT_ABBREVIATIONS_EXPORT void RDKit::Abbreviations::condenseAbbreviationSubstanceGroups (RWMol &mol)
 

Variables

RDKIT_ABBREVIATIONS_EXPORT const std::string RDKit::Abbreviations::common_properties::numDummies
 
RDKIT_ABBREVIATIONS_EXPORT const std::string RDKit::Abbreviations::common_properties::origAtomMapping
 
RDKIT_ABBREVIATIONS_EXPORT const std::string RDKit::Abbreviations::common_properties::origBondMapping
 

Macro Definition Documentation

◆ RD_ABBREVIATIONS_H

#define RD_ABBREVIATIONS_H

Definition at line 12 of file Abbreviations.h.