Page tree

Output file: The output file will contain the generated results (required). The format of output file can be among others: MRV, MOL, SDF, or SMILES. See the available file formats.

Reactant combination:

    • Sequential: combines reactants continuously (first-first, second-second, ...) or;
    • Combinatorial: combines all reactants. In combinatorial mode, the input molecules are filtered by matching the reactant in the reaction scheme thus product generation is faster.  

 

Output type:

    • Product: generates only the product molecules;
    • Reaction: generates the specific reactions;
    • Fused reaction: All products are included in one reaction when the reaction yields several products (e.g., nitration of toluene, without considering any reaction rules). Products appearing in all product lists are depicted only once.

 

 

Mapping style (in case of Reaction output type only): The output reaction(s) will be mapped.

    • None: No mapping is applied.
    • Changing: Only those atoms are mapped that have changed during the reaction.
    • Complete: All atoms are mapped.
    • Matching: Only those atoms of reactants and product(s) are mapped that are not changed during the reaction.


Manual product selection: Offers to select the main product manually if the generation leads to more possible products. Reactant processing stops and the user is prompted to select the desired product(s) manually.


Ignore errors: Errors will not stop the enumeration; the process will skip the erroneous molecule if checked.