Class: ChemStructureSearcher

Kekule. ChemStructureSearcher

new ChemStructureSearcher()

A util class to search sub structures in ctab based molecule.
Source:

Methods

(static) findSubStructure(subStructure, sourceMol, options) → {Variant}

Search sub structure in molecule.
Parameters:
Name Type Description
subStructure Kekule.StructureFragment Structure to find.
sourceMol Kekule.StructureFragment
options Hash Search options, can include the following fields: { doStandardize: Bool, whether standardize molecule (especially perceive aromatic rings) before searching, default is true. exactMatch: Bool, if true, only the same structure with subStructure will be matched. structureLevel: comparation level, value from Kekule.StructureComparationLevel. Default is constitution. atom: Bool, if false, all node will be regarded as same. Default is true. mass: Bool, whether mass number is compared. Default is false. charge: Bool, whether charge of node is compared. Default is false. bondOrder: Bool, whether order of bond is compared. Default is true. stereo: Bool, whether stereo feature (chiral center, cis/trans of double bond) is taken into consideration. Default is false. }
Source:
Returns:
If sub structure is found, an array of matching node and connectors will be returned. Otherwise false will be returned.
Type
Variant