0 ×

Molecule Converter (Naomi)

BioSolveIT Naomi for Knime version 2.19.1.202102051628 by BioSolveIT GmbH

The Naomi Converter converts molecules from and to different file formats.

Options

Select the column containing the molecule(s) to be converted
The molecules provided in this column are converted according to the settings below. If the input table contains more than one column with a compatible type, you can choose which column should be taken. The column has to be in sdf, mol2 or smiles format.
Select the target format
Here you can choose the format into which the molecules will be converted. Possible formats are sdf, mol2 and smiles.
Append all input columns
Select this if you want to append all data columns of your input table to the output table.
Replace source column
Select if you want to replace the original column in your table with the new one that contains the converted molecules. Otherwise, the new column will be appended to your original 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

Icon
Input Molecules: Input table with at least one column containing molecules in sdf, mol2 or smiles format to be converted.

Output Ports

Icon
Converted Molecules: Output table containing the converted molecules.
Icon
Errors: The rows of the incoming table where the molecule could not be converted by Naomi for any reason.

Installation

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

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.