Pathway ReactionPredictor

Enter in the reactant and target molecules with reaction conditions below. On submission, trained reaction prediction models will perform a constrained search for the target molecule starting from the reactants. See the Help page for background, a detailed description of the inputs and outputs, and references.

Draw Structure
Enter SMILES for reactants.
All inter- and intra-molecular reactions are considered.
Draw Structure
Enter SMILES or mass for target molecule.
Or, enter a comma-separated list of masses and/or SMILES. (email address required)
Note that only charge-neutral products will be checked for matches!

Select one or more types of chemistry to use.
If more than one type is selected, then the trained chemistry type predictor will be used.

Enter the minimum score required for a reaction step to be considered.

Enter the maximum depth for tree search.

Enter how many results will be considered for each reaction (top N).

Only add each starting compound up to N times. Enter 0 for unlimited equivalents.

Only atoms with score above this number will be considered as reactive atoms.

Note: Depending on the input, the pathway prediction can take up to HOURS to run!