CDK 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. Type: Data
    Table containing CDK molecules

Output Ports

  1. 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…
    Users > knime > Examples > 50_Applications > _01_Chemical_Library_Enumeration

Extension

This node is part of the extension

KNIME-CDK

 v1.5.600

Short Link

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