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Tests: substructure search

Substructure Search Performs substructure pattern search in list of SMILES.

Testing scenarios

  1. Open smiles.csv file

  2. Click on "smiles" column

  3. Open "Substructure Search" dialog in "Active" tab on Property Panel (or use context menu for "smiles" column, Chem | Substructure Search)

    • "Substructure Search" dialog is open

  4. Click on "Pattern" field

    • "Molecule Structure Editor" is open.

  5. In "Molecule Structure Editor" create molecule that matches SMILE: C1(=CC=CC=C1)

    • In "Pattern" field is displayed created molecule structure in editor

  6. Execute "Substructure Search" dialog

    • Status bar with progress is displayed
    • New column has been added to table
    • Name of new column corresponds to molecule structure created in "Molecule Structure Editor" (Matches: C1(CCCCC1))
    • New column type is boolean
    • In new column all values ​​are false (because SMARTs are searched by default in table and "smiles" table has SMILES)

  7. Open "Substructure Search" dialog

  8. Select last entry from history

    • Dialog fields are filled with last used values

  9. Mark "Is Smarts" field as false

  10. Execute "Substructure Search" dialog

    • Status bar with progress is displayed
    • New column has been added to table
    • Name of new column corresponds to molecule structure created in "Molecule Structure Editor" (Matches: C1(=CC=CC=C1))
    • New column type is boolean
    • In new column values ​​with true value meet the rows, in structure of molecules of which created structure was found

  11. Test non-functional modules (UI, help, navigation, console)

See also: