Markush Enumeration

Introduction

Markush Enumeration is a powerful tool for Markush structure analysis. By interactively guiding the enumeration of the Markush structure, users can quickly understand the covered chemical space. Current enumeration types

include full, partial, and random enumeration as well as library size calculation.

Markush Enumeration is available from API, Markush Editor, ChemCurator, JChem for Office, Instant JChem and KNIME.

Examples

Markush Enumeration can be easily used from KNIME. The following example illustrating how can you build a simple workflow using the Markush Overlap node.

You can download the example project from here Enumeration.zip.

Limitations

For enumeration purposes the Repeating unit feature has a hard limit of 10. This means that irrespectively of the value set for Repeating units only the first 10 units will be enumerated. This limit does not apply to Link Nodes.

Homology group enumeration is sample based. While searching homology groups like Alkyl or Carbocyclyl will match to structures without limitations, it is impossible to enumerate all structures covered by a homology. Thus for enumerating homology groups a limited sample set is used to return valid functional examples.