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

 object --+    
          |    
??.instance --+
              |
             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(...)