NodeCDK to Molecule

Manipulator

Converts the CDK molecules in one of the input table's columns into various string representations (SDF, Mol2, Smiles, CML).

This node uses CDK classes to parse and display structures.

Input ports

  1. CDK molecules Type: Data
    Table containing CDK molecules

Output ports

  1. Converted string representations Type: Data
    Table with the molecules' converted string representations

  1. _01_ChemicalLibraryEnumeration

    This example flow will take an SDFile containing organic amines and acids and will perform a amide formation reaction. Y…
    knime > Examples > 50_Applications > _01_Chemical_Library_Enumeration > _01_ChemicalLibraryEnumeration