Package rdkit :: Package Chem :: Module rdRGroupDecomposition
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Module rdRGroupDecomposition

Module containing RGroupDecomposition classes and functions.

Classes [hide private]
  MOL_SPTR_VECT
  RGroupCoreAlignment
  RGroupDecomposition
RGroupDecompositionParameters controls how the RGroupDecomposition sets labelling and matches structures OPTIONS: - RGroupCoreAlignment: can be one of RGroupCoreAlignment.None or RGroupCoreAlignment.MCS If set to MCS, cores labels are mapped to each other using their Maximum common substructure overlap.
  RGroupDecompositionParameters
RGroupDecompositionParameters controls how the RGroupDecomposition sets labelling and matches structures OPTIONS: - RGroupCoreAlignment: can be one of RGroupCoreAlignment.None or RGroupCoreAlignment.MCS If set to MCS, cores labels are mapped to each other using their Maximum common substructure overlap.
  RGroupLabelling
  RGroupLabels
  RGroupMatching
Functions [hide private]
 
RGroupDecompose(...)
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.
Variables [hide private]
  AtomIndexLabels = rdkit.Chem.rdRGroupDecomposition.RGroupLabel...
  AtomMap = rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.Ato...
  AtomMapLabels = rdkit.Chem.rdRGroupDecomposition.RGroupLabels....
  AutoDetect = rdkit.Chem.rdRGroupDecomposition.RGroupLabels.Aut...
  Exhaustive = rdkit.Chem.rdRGroupDecomposition.RGroupMatching.E...
  Greedy = rdkit.Chem.rdRGroupDecomposition.RGroupMatching.Greedy
  GreedyChunks = rdkit.Chem.rdRGroupDecomposition.RGroupMatching...
  Isotope = rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.Iso...
  IsotopeLabels = rdkit.Chem.rdRGroupDecomposition.RGroupLabels....
  MCS = rdkit.Chem.rdRGroupDecomposition.RGroupCoreAlignment.MCS
  MDLRGroup = rdkit.Chem.rdRGroupDecomposition.RGroupLabelling.M...
  None = rdkit.Chem.rdRGroupDecomposition.RGroupCoreAlignment.None
  RelabelDuplicateLabels = rdkit.Chem.rdRGroupDecomposition.RGro...
  __package__ = None
hash(x)
Function Details [hide private]

RGroupDecompose(...)

 

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>]]])


Variables Details [hide private]

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