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Tests: Chem descriptors

Molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment.

Testing scenario

  1. Open smiles.csv file

  2. Click on "smiles" column

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

    • "Descriptors" dialog is open

  4. Mark "EState VSA" group in the tree

    • "EState VSA" group is marked in the tree
    • "EState VSA" group is in bold
    • Next to the group name is number of marked descriptors (21/21)

  5. Expand "EState VSA" group

  6. Deselect "EState_VSA1" descriptor

    • "EState VSA" group is no longer shown marked in the tree
    • "EState VSA" group remains bold
    • Number of selected indicators is shown as (20/21)

  7. Expand "Lipinski" group

  8. Mark descriptors "FractionCSP3", "HeavyAtomCount" and "NHOHCount" in "Lipinski" group

    • When descriptor is marked, "Lipinski" group is allocated with bold
    • Number of selected descriptors changes next to group name

  9. Execute dialog with previously specified parameters

    • Status bar with progress is displayed
    • Columns with selected descriptors added to table for each row

  10. Open "Descriptors" dialog for "smiles" column

  11. Select last entry from history

    • 20 descriptors in "EState VSA" group and 3 descriptors of "Lipinski" group are marked
    • "EState VSA" and "Lipinski" groups are bold and counter of selected descriptors is shown for each

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

See also: