Exclude & Seek

‘Exclude & Seek’ allows you to favor pathways that avoid (exclude) unwanted molecules or reactions, or favor (seek) desired ones. 

Exclude or Seek Structures

Eliminate unwanted molecules from search results, or favor pathways containing desired ones. Type or paste SMILES strings from molecules to exclude or seek in the corresponding text box. Alternatively, click the ‘Edit Molecule’ icon to draw the structure in the molecule editor, and click ‘ADD MOLECULE SMILES’. Add more molecules if required. You can click on a SMILES string to see its structure in the molecule editor. Click ‘SAVE AND CLOSE’ to go back to the main page.

Exclude or Seek Structures

Eliminate unwanted functional groups or substructures from search results, or favor pathways containing desired ones. Paste SMARTS fragments to exclude or seek in the corresponding text box. Alternatively, click the ‘Edit Molecule’ icon to draw the undesired substructure in the molecule editor, and click ‘ADD SUBSTRUCTURE’. Add more substructures if required. You can click on a SMARTS fragment to see its structure in the molecule editor. Click ‘SAVE AND CLOSE’ to go back to the main page.

Exclude or Seek Keywords

Eliminate unwanted reactions using specific keywords from their names or conditions, or favor pathways containing reactions with desired keywords in their names or conditions. Type or paste keywords in the corresponding text box.

Exclude or Seek Predefined Lists of Molecules

Eliminate or favor preset lists of molecules from search results. Lists can be selected from the drop-down menu (see “Configure Molecule Lists” for instructions on how to build and save your own molecule lists).

Exclude or Seek Predefined Lists of Substructures

Eliminate or favor preset lists of substructures from search results. Lists can be selected from the drop-down menu (see “Configure Substructure Lists” for instructions on how to build and save your own substructure lists).