Interface SubstructLibrary

An object containing a collection of structures. Used for efficient substructure searching.

Remarks

Add molecules to the library with the add_mol, add_smiles or add_trusted_smiles methods.

Perform substructure searches with the get_matches method.

Hierarchy

  • SubstructLibrary

Methods

add_mol add_smiles add_trusted_smiles count_matches get_matches get_mol

Methods

add_mol

  • Add a molecule to the library

    Parameters

    Returns number

add_smiles

  • Add a molecule to the library

    Parameters

    • smi: string

      SMILES string

    Returns number

add_trusted_smiles

  • Add a molecule to the library.

    Molecule validity will not be checked!

    Parameters

    • smi: string

      SMILES string (trusted to be valid)

    Returns number

count_matches

  • Return the number of substructure matches

    Parameters

    Returns number

  • Return the number of substructure matches

    Parameters

    • q: JSMol

      query molecule

    • useChirality: boolean

      set to true to enable chiral substructure searching

    • numThreads: number

      number of threads to use

    Returns number

get_matches

  • Get all molecules from the library matching the substructure query

    Parameters

    Returns string

  • Get all molecules from the library matching the substructure query

    Parameters

    • q: JSMol

      query molecule

    • maxResults: number

      maximum number of results

    Returns string

  • Get all molecules from the library matching the substructure query

    Parameters

    • q: JSMol

      query molecule

    • useChirality: boolean

      set to true to enable chiral substructure searching

    • numThreads: number

      number of threads to use

    • maxResults: number

      maximum number of results

    Returns string

get_mol

  • Get a molecule from the library

    Parameters

    • i: number

      index of the molecule

    Returns JSMol

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