rdkit.Chem.rdRGroupDecomposition.RGroupDecompositionParameters

Package rdkit :: Package Chem :: Module rdRGroupDecomposition :: Class RGroupDecompositionParameters |
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# Class RGroupDecompositionParameters

     object --+
              |
    ??.instance --+
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                 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.
      - RGroupLabels: optionally set where the rgroup labels to use are encoded.
                       RroupLabels.IsotopeLabels - labels are stored on isotopes
                       RroupLabels.AtomMapLabels - labels are stored on atommaps
                       RroupLabels.AtomIndexLabels - use the atom index as the label
                       RGroupLabels.RelabelDuplicateLabels - fix any duplicate labels
                       RGroupLabels.AutoDetect - auto detect the label [default]
         Note: in all cases, any rgroups found on unlabelled atoms will be automatically
                labelled.
      - RGroupLabelling: choose where the rlabels are stored on the decomposition
                          RGroupLabels.AtomMap - store rgroups as atom maps (for smiles)
                          RGroupLabels.Isotope - stroe rgroups on the isotope
                          RGroupLabels.MDLRGroup - store rgroups as mdl rgroups (for molblocks)
                         default: AtomMap | MDLRGroup
      - matchOnlyAtRGroups: only allow rgroup decomposition at the specified rgroups
      - setRemoveRGroupsThatAreAllHydrogen: remove all rgroups that only have hydrogens
      - removeHydrogensPostMatch: remove all hydrogens from the output molecules

Instance Methods | [hide private]
__init__(...) __init__( (object)arg1) -> None : Constructor, takes no arguments |
__reduce__(...) helper for pickle |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Class Variables | [hide private]
| __instance_size__ = `48`

Properties | [hide private]
| alignment
| chunkSize
| labels
| matchingStrategy
| onlyMatchAtRGroups
| removeAllHydrogenRGroups
| removeHydrogensPostMatch
| rgroupLabelling
Inherited from `object`: `__class__`

Method Details | [hide private]

### __init__(...) (Constructor) |
    __init__( (object)arg1) -> None :
        Constructor, takes no arguments

        C++ signature :
            void __init__(_object*)

    __init__( (object)arg1, (RGroupLabels)arg2, (RGroupMatching)arg3, (RGroupLabelling)arg4, (RGroupCoreAlignment)arg5, (int)arg6, (bool)arg7, (bool)arg8) -> None :

        C++ signature :
            void __init__(_object*,RDKit::RGroupLabels,RDKit::RGroupMatching,RDKit::RGroupLabelling,RDKit::RGroupCoreAlignment,unsigned int,bool,bool)
Overrides: object.__init__

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)

Property Details | [hide private]

### alignment Get Method: unreachable(...) Set Method: unreachable(...)

### chunkSize Get Method: unreachable(...) Set Method: unreachable(...)

### labels Get Method: unreachable(...) Set Method: unreachable(...)

### matchingStrategy Get Method: unreachable(...) Set Method: unreachable(...)

### onlyMatchAtRGroups Get Method: unreachable(...) Set Method: unreachable(...)

### removeAllHydrogenRGroups Get Method: unreachable(...) Set Method: unreachable(...)

### removeHydrogensPostMatch Get Method: unreachable(...) Set Method: unreachable(...)

### rgroupLabelling Get Method: unreachable(...) Set Method: unreachable(...)