Module rdRGroupDecomposition

RGroupDecompose( (AtomPairsParameters)cores, (AtomPairsParameters)mols [, (bool)asSmiles=False [, (bool)asRows=True [, (RGroupDecompositionParameters)options=<rdkit.Chem.rdRGroupDecomposition.RGroupDecompositionParameters object at 0x7fc4408795a0>]]]) -> object :
    Decompose a collecion of molecules into their Rgroups
      ARGUMENTS:
        - cores: a set of cores from most to least specific.
                 See RGroupDecompositionParameters for more details
                 on how the cores can be labelled
        - mols: the molecules to be decomposed
        - asSmiles: if True return smiles strings, otherwise return molecules [default: False]
        - asRows: return the results as rows (default) otherwise return columns
    
      RETURNS: row_or_column_results, unmatched
    
        Row structure:
           rows[idx] = {rgroup_label: molecule_or_smiles}
        Column structure:
           columns[rgroup_label] = [ mols_or_smiles ]
    
        unmatched is a vector of indices in the input mols that were not matched.
    

    C++ signature :
        boost::python::api::object RGroupDecompose(boost::python::api::object,boost::python::api::object [,bool=False [,bool=True [,RDKit::RGroupDecompositionParameters=<rdkit.Chem.rdRGroupDecomposition.RGroupDecompositionParameters object at 0x7fc4408795a0>]]])

AtomIndexLabels

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabels.AtomIndexLabels

AtomMap

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.AtomMap

AtomMapLabels

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabels.AtomMapLabels

AutoDetect

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabels.AutoDetect

Exhaustive

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupMatching.Exhaustive

GreedyChunks

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupMatching.GreedyChunks

Isotope

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.Isotope

IsotopeLabels

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabels.IsotopeLabels

MDLRGroup

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.MDLRGroup

RelabelDuplicateLabels

Value:

rdkit.Chem.rdRGroupDecomposition.RGroupLabels.RelabelDuplicateLabels