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Chemical File Writer

Writes chemical structures to a file. A variety of different file formats are supported.

Options

File name: The name of the file to which to write.
File format: The desired output format.
Structures column: The column in the input table which contains the chemical structures to be written.
Write verbatim: Select if you want the output file to contain the contents of the "Structures column" verbatim. In this case no additional properties will be appended. If not selected (default) the source column will be converted to Chemaxon Molecule object if needed and this object will be used to generate the output file.
Append properties: Select additional columns from the input table to export as properties for each molecule. Please note that some file formats, i.s. smiles, does not support properties.

Input Ports

: A data table with at least one string-compatible column. Please note that while not enforced this column should contain valid representation of a molecule, i.e. smiles, sd string, etc.

Output Ports

: The input table is simply passed through. While the writer nodes are usually dead end, this is needed in order to enable the use of this node in loops where a synchronisation problems may arise otherwise.

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Installation

To use this node in KNIME, install the extension Erlwood Knime Open Source Cheminformatics from the below update site following our NodePit Product and Node Installation Guide:

v4.2

A zipped version of the software site can be downloaded here.

Plugin provider: Erlwood

Plugin version: 4.0.0.qualifier

On NodePit since: 2020-07-13

Last update: 2024-11-14

KNIME versions: From v3.6 to v4.2

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