NodeNode / Manipulator

Combinatorial Reaction Enumeration (beta)

This node generates reactions by the specified reaction pattern and the input molecules. See the examples for more details.

Supported types:

  • Query reaction: String, Rxn, Smiles, SMARTS

The node is based on the Indigo cheminformatics toolkit.

Input ports
  1. Reaction pattern Type: Data
    Table with a single query reaction.
  2. Molecule set 1 Type: Data
    First molecules set
  3. Molecule set 2 Type: Data
    Optional second molecules set
Output ports
  1. Enumerated reactions Type: Data
    Reactions generated by the specified reaction pattern and the input molecules