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object --+
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??.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
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Inherited from Inherited from |
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__instance_size__ = 48
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| alignment | |||
| chunkSize | |||
| labels | |||
| matchingStrategy | |||
| onlyMatchAtRGroups | |||
| removeAllHydrogenRGroups | |||
| removeHydrogensPostMatch | |||
| rgroupLabelling | |||
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Inherited from |
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__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)
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helper for pickle
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alignment
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chunkSize
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labels
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matchingStrategy
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onlyMatchAtRGroups
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removeAllHydrogenRGroups
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removeHydrogensPostMatch
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rgroupLabelling
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| Generated by Epydoc 3.0.1 on Sun Oct 8 11:32:01 2017 | http://epydoc.sourceforge.net |