Substructure Matcher

This node accepts a table with structures (supports reactions and molecules) and a table with query structures, and divides the first table into three sets: one with all rows that contain the specified query structures as a substructure, the other with all structures that do not contain it, the last one gathers all the rows with invalid data.

Supported types:

• Molecule: String, SDF, Smiles, CML, Mol, InChI
• Reaction: String, RXN, SMILES

The node is based on the Indigo cheminformatics toolkit.

Input ports

1. Type: Table
   Input data
   Table containing molecules or reactions.
2. Type: Table
   Input data
   Table containing the query structure.

Output ports

1. Type: Table
   Matched
   Rows with matched structures.
2. Type: Table
   Unmatched
   Rows with unmatched structures.