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Chemical File Writer

Erlwood Knime Open Source Cheminformatics version 4.0.0.v201912051245 by Erlwood

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.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site:

KNIME 4.1
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