Class: MolStandardizer

Kekule. MolStandardizer

new MolStandardizer()

A helper class to standardize molecule.
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Methods

(static) standardize(structureFragment, options)

Standardize a structure fragment (molecule). Standardization may include canonicalization, aromatic perception and so on.
Parameters:
Name Type Description
structureFragment Kekule.StructureFragment
options Hash Standardization options, including the following fields: { cleanStructure: bool, whether clean the structure before standardization. unmarshalSubFragments: bool, whether unmarshal all sub structures cascadedly of molecule, default is true. doCanonicalization: bool, whether do canonicalization to molecule, default is true. canonicalizerExecutorId: string, which canonicalizer executor should be used. If this value is not set, default one will be used instead. doAromaticPerception: bool, whether do aromatic ring perception to molecule, default is true. doStereoPerception: bool, whether detect and mark all stereo factors of nodes and connectors, default is true. }.
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