Chemical Library Enumeration

Chemical Library Enumeration

This workflow can be found on the KNIME Workflow Public Server under 50_Applications/_01_Chemical_Library_Enumeration/_01_ChemicalLibraryEnumeration50_Applications/_01_Chemical_Library_Enumeration/_01_ChemicalLibraryEnumeration*
Note that this workflow requires the installation of various nodes from the community update site!

The Workflow

The workflow demonstrates how a chemist could create a virtual library of Amides based on a set of Acids and Amines.For the enumerated products, some molecular properties are then calculated and the products are filtered based on the Lipinski "rule of 5". In order to demonstrate the interoperability of the different community contributions, the workflow uses nodes from the RDKit, CDK, and Indigo integration. In practice, this is, of course, not absolutely necessary.

The Report

The workflow uses a QuickForm to allow the user to select the type of plot to accompany a report combining numeric, text and image data along with the selected graph in a summarized report:

Sharing Metanodes

The KNIME Server's ability to share metanodes allows others to make use of the more genreal useful workflow pieces. For instance, one can deploy the (granted, in this example not very high) complexity of the molecular property calculation and share it via the KNIME TeamSpace or Server. Others can then copy&link to this metanode on the server and automatically get updates whenever the original on the server is changed.

Deploying the workflow using the KNIME WebPortal

And finally, enriching the workflow with more QuickForm nodes and uploading it the KNIME Server allows others to easily create reports and data through the KNIME WebPortal.

The KNIME WebPortal than queries the requested input parameters and, upon execution of the workflow, displays the outputs and allows download of the generated files.


* The link will open the workflow directly in KNIME Analytics Platform (requirements: Windows; KNIME Analytics Platform must be installed with the Installer version 3.2.0 or higher)


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