Configuring Banlists

The Banlist page lets you manage chemicals and reactions that should be avoided in retrosynthetic predictions. Entries marked Active are excluded from results in the Interactive Path Planner and Tree Builder.

Accessing the Banlist

Navigate to the My Banlist page in the ASKCOS UI. The page is split into two tabs: Chemicals for banned molecules (by SMILES), and Reactions for banned reaction templates or specific reactions.

Adding New Banlist Entries

Click Add New Entry at the top of the page. In the dialog, choose whether the entry is a chemical or a reaction using the tab or option selector. Provide the required identifiers (e.g., SMILES) and a short description, then save to add the entry. New entries will appear in the corresponding Chemicals or Reactions tab.

Understanding the Table

For each entry, the table displays several columns. Active shows whether the ban is currently enforced. Created indicates when the entry was added. Chemical or Reaction shows the SMILES or reaction identifier, with a rendered structure for chemicals. Description contains an optional free-text note. Delete provides the option to remove the entry from the banlist.

Activating and Deactivating Entries

Use the Active button in each row to toggle enforcement. When Active (indicated by a check-circle icon), the entry is enforced and excluded from planning. When Inactive (indicated by a cancel icon), the entry is kept for reference but not enforced. Toggling the button sends an update to the server and refreshes the table.

Filtering Entries

Use the Filter by status dropdown above the table to control which entries are displayed. Select All to show every entry, Active to show only enforced bans, or Inactive to show entries that are not currently enforced. If no entries match the selected filter, a "No Ban Items" message is shown.

Deleting Entries

Delete a single entry by clicking the trash icon in that row. Reset the entire banlist by clicking the Reset button, which deletes all chemical entries and all reaction entries. Use this feature with care as it cannot be undone from the UI.

Processing Multiple Entries

The Add Multiple Entries feature allows you to upload a JSON file containing multiple banlist entries at once. Click the Add Multiple Entries button at the top of the page to open the upload dialog. Select a JSON file and click Upload to process all entries.

The JSON file must contain an array of entry objects. Each entry requires a smiles field and can optionally include a description and an active status. The system automatically determines whether each entry is a chemical or a reaction based on the SMILES string: entries containing >> are classified as reactions, while all others are classified as chemicals.

After upload, the system reports how many chemicals and reactions were successfully added. If any entries fail (for example, due to missing SMILES fields), the error count is also displayed.

Sample JSON File

[
  {
    "smiles": "CC(=O)Oc1ccccc1C(=O)O",
    "description": "Aspirin - excluded from synthesis",
    "active": true
  },
  {
    "smiles": "c1ccccc1",
    "description": "Benzene - safety concern"
  },
  {
    "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O",
    "description": "Ibuprofen",
    "active": false
  },
  {
    "smiles": "CC(=O)O.CCO>>CCOC(C)=O.O",
    "description": "Fischer esterification - banned reaction template",
    "active": true
  }
]

The first three entries are chemicals (no >> in the SMILES), and the last entry is a reaction (contains >>). The active field defaults to true if not specified, as shown in the second entry. The description field defaults to "no description" if omitted.