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< AbbreviationDefinition >	RDKit::Abbreviations::Utils::getDefaultAbbreviations ()
	returns the default set of abbreviation definitions
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationDefinition >	RDKit::Abbreviations::Utils::getDefaultLinkers ()
	returns the default set of linker definitions
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationDefinition >	RDKit::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< AbbreviationDefinition >	RDKit::Abbreviations::Utils::parseLinkers (const std::string &text)
	equivalent to calling parseAbbreviations(text,true,true)
RDKIT_ABBREVIATIONS_EXPORT std::vector< AbbreviationMatch >	RDKit::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.