OpenChemLib JS
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    Class SSSearcher

    Basic substructure searcher.

    Index

    Constructors

    Methods

    • Locates all matches of the fragment in the molecule that result in distinguishable sets of molecule atoms. Multiple matches involving the same atoms, e.g. with a benzene ring, are counted and listed only once. If count mode is different from 'existence', then an atom mapping from fragment to molecule is collected and can be retrieved with getMatchList().

      Parameters

      Returns number

      count of sub-structure matches of fragment in molecule

    • If the match count mode is one of 'firstMatch', 'overlapping', 'rigorous' then this method returns an array of all counted matches, i.e. int arrays mapping fragment atoms to molecule atoms. Atoms being part of a matched bridge bond are naturally not covered by the mapping. Atoms being part of a matching bridge bond are available with getBridgeBondAtomList(). Note: If some query fragment atoms are marked as exclude group, then the respective matchlist values are -1.

      Returns number[][]

      list of distinct counted matches.