Substructure Search - Small Scale Substructure Matching¶
Substructure Search - Small Scale Substructure Matching is a tool for finding molecules containing patterns of interest, defined in terms of an MDL query, from a database of molecules.
The minimal inputs into Substructure Search are an MDL query and a search database of molecules both in either 1D (SMILES), 2D (SD, mol2) or 3D format.
The output from the Substructure Search floe is a hitlist with the least complex molecules at the top.
Extra Required Parameters
Fragment Input (fragment_input) : Unmatched Results (dataset_out) : Dataset of molecules not matching the SubstructureDefault: Unmatched Results Num Best Hits (integer) : Number of least complex molecules to keepDefault: 500 Min: 1 Max: 20000 Float Sort Field (Field Type: Float) : Record field containing the key value to sort by Export Complexity Terms (boolean) : This parameter determines whether to output all the terms that are used to generate the total molecular complexity valueDefault: False Total Molecular Complexity Field (Field Type: Float) : The name of the total molecule complexity fieldDefault: Total Molecular Complexity Search Results (dataset_out) : Output dataset for Substructure Search ResultsDefault: Search Results 2D Depiction Field (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.Default: “” Highlight Tag (string) : The tag that is used to mark atoms and bonds being highlighted.Default: selected Match Tag (string) : The tag that is used to identify matched atoms and bonds.Default: selected Input Dataset (data_source) : Dataset to search into