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Generate Protomers / Tautomers with Naomi

BioSolveIT Naomi for Knime version 2.7.0.201806210754 by BioSolveIT GmbH

This node takes any given input molecule and enumerates all reasonable protomers and tautomers for it at physiological PH. It is based on the Naomi software library developed in partnership between the University of Hamburg (ZBH) and BiosolveIT. As a community service, it is provided free of charge.

Options

Molecule column
Name of the molecule column.
Generation type
Choose tautomers and/or protomers.
Append all data columns of the library table
Select this if you want to append all data columns of your input table to the output table.
Keep debug files and show the log after the run
This setting keeps all temporary files and opens an editor to show the output of the external program. This setting is very helpful for debugging.

Input Ports

Library: Input table with molecules in sdf, smiles or mol2 format.

Output Ports

Results: Tautomers and protomers of the input molecules. The molecule type corresponds to the input molecules.
Errors: Rows of the incoming table containing molecules which could not be processed for any reason.

Update Site

To use this node in KNIME, install BioSolveIT Naomi for Knime from the following update site:

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