Molfile Writer

KNIME Chemistry Base nodes version 3.7.0.v201808081048 by KNIME AG, Zurich, Switzerland

This nodes writes molecules from a Mol column into separate files into a local directory or a remote location denoted by a URL. The files may optionally be compressed with gzip.
Note that if the destination location is a remote URL not all options are available because in general it's not possible to determine whether the remote location exists. In this case it will always be overwritten.

Options

Directory

The directory into which the Molfiles should be written. The directory must already exist. You can also specify remote URLs, in this case the final destination URLs are built by directly appending the file name to this base URL.

Use molecule title as file name

If selected, the molecules' titles are used as file names. You have to make sure, that the titles are unique. Otherwise files may be overwritten or the node fails, depending on the "Overwrite existing files" option. If unselected, the row ID is used as file name.

Structure column

Select the column containing the Mol structures here.

Overwrite existing files

If selected, existing files are overwritten, if unselected, the node fails if a file already exists.

Compress files

If selected, the output files will be compressed with gzip.

Input Ports

A table with at least a Mol column

Best Friends (Incoming)

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Best Friends (Outgoing)

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• MarvinSketch (< 1 %) Source

Workflows

• Node Workbench nodes

Installation

To use this node in KNIME, install KNIME Chemistry Base nodes from the following update site: