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Combinatorial Reaction Enumeration (beta)

Community Nodes Indigo 2 Combinatorial Chemistry
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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.

Node details

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

Extension

The Combinatorial Reaction Enumeration (beta) node is part of this extension:

Related workflows & nodes