rdkit.Chem.rdRGroupDecomposition

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