0 ×

Mol Writer

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Mol Writer node saves molecules into MDL Mol-files.

Options

Settings

Output directory
Path to the output Mol-file directory. As required by the Mol file format, each molecule will be written to a separate file inside this directory.
Filename template
Naming scheme of the output files. Allows placeholders for the row of the respective input molecule (%i%) and the conformation index (%c%).
(Default: name_%i%-%c%.mol)
Structure column
Column from the input table to be treated as molecule structure.
(Default: First column with a supported molecule structure type)
Use column as molecule title
Column from the input table to be used as molecule name in the output table.
(Default: "Name" or "Drug Name" depending on the input table. "Row ID" if no such column is available.)
Don't overwrite existing files
If selected, existing files will not be overriden. The node will only output molecules where the respective file does not yet exist.
(Default: false)
Export all conformations
If selected, each conformation of a given molecule will be exported to a separate file.
(Default: true)
Export in the V3000 format
If selected, the V3000 variant of the Mol file format will be used.
(Default: false)
Export 2D-coordinates
This option is available if only a single conformation is exported per molecule. If selected, only 2D-coordinates will be written to the output Mol-file.
(Default: false)

Input Ports

Icon
Table containing the molecule(s) to write to the specified output Mol-file

Best Friends (Incoming)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench 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.