rdkit.Chem.rdAbbreviations module

Module containing functions for working with molecular abbreviations

class rdkit.Chem.rdAbbreviations.AbbreviationDefinition((object)self)

Bases: instance

Abbreviation Definition

C++ signature :

void __init__(_object*)

property displayLabel

the label in a drawing when the bond comes from the right

property displayLabelW

the label in a drawing when the bond comes from the west

property label

the label

property mol

the query molecule (should have a dummy as the first atom)

rdkit.Chem.rdAbbreviations.CondenseAbbreviationSubstanceGroups((Mol)mol) → Mol :

Finds and replaces abbreviation (i.e. “SUP”) substance groups in a molecule. The result is not sanitized.

C++ signature :

RDKit::ROMol* CondenseAbbreviationSubstanceGroups(RDKit::ROMol const*)

rdkit.Chem.rdAbbreviations.CondenseMolAbbreviations((Mol)mol, (AtomPairsParameters)abbrevs[, (float)maxCoverage=0.4[, (bool)sanitize=True]]) → Mol :

Finds and replaces abbreviations in a molecule. The result is not sanitized.

C++ signature :

RDKit::ROMol* CondenseMolAbbreviations(RDKit::ROMol const*,boost::python::api::object [,double=0.4 [,bool=True]])

rdkit.Chem.rdAbbreviations.GetDefaultAbbreviations() → _vectN5RDKit13Abbreviations22AbbreviationDefinitionE :

returns a list of the default abbreviation definitions

C++ signature :

std::vector<RDKit::Abbreviations::AbbreviationDefinition, std::allocator<RDKit::Abbreviations::AbbreviationDefinition> > GetDefaultAbbreviations()

rdkit.Chem.rdAbbreviations.GetDefaultLinkers() → _vectN5RDKit13Abbreviations22AbbreviationDefinitionE :

returns a list of the default linker definitions

C++ signature :

std::vector<RDKit::Abbreviations::AbbreviationDefinition, std::allocator<RDKit::Abbreviations::AbbreviationDefinition> > GetDefaultLinkers()

rdkit.Chem.rdAbbreviations.LabelMolAbbreviations((Mol)mol, (AtomPairsParameters)abbrevs[, (float)maxCoverage=0.4]) → Mol :

Finds abbreviations and adds to them to a molecule as “SUP” SubstanceGroups

C++ signature :

RDKit::ROMol* LabelMolAbbreviations(RDKit::ROMol const*,boost::python::api::object [,double=0.4])

rdkit.Chem.rdAbbreviations.ParseAbbreviations((str)text[, (bool)removeExtraDummies=False[, (bool)allowConnectionToDummies=False]]) → _vectN5RDKit13Abbreviations22AbbreviationDefinitionE :

returns a set of abbreviation definitions from a string

C++ signature :

std::vector<RDKit::Abbreviations::AbbreviationDefinition, std::allocator<RDKit::Abbreviations::AbbreviationDefinition> > ParseAbbreviations(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False [,bool=False]])

rdkit.Chem.rdAbbreviations.ParseLinkers((str)text) → _vectN5RDKit13Abbreviations22AbbreviationDefinitionE :

returns a set of linker definitions from a string

C++ signature :

std::vector<RDKit::Abbreviations::AbbreviationDefinition, std::allocator<RDKit::Abbreviations::AbbreviationDefinition> > ParseLinkers(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)