Combinatorial Reaction Enumeration (beta)

Manipulator

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. Type: Data
    Table with a single query reaction.
  2. Type: Data
    First molecules set
  3. Type: Data
    Optional second molecules set

Output Ports

  1. Type: Data
    Reactions generated by the specified reaction pattern and the input molecules

Extension

This node is part of the extension

Indigo KNIME integration

v2.0.0

Short Link

Drag node into KNIME Analytics Platform