0 ×

InChI Generator

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The InChI Generator node creates InChIs as strings (text), as molecule InChI cells or generate InChI keys.

Options

Settings

InChI Generation
Option to generate the InChI as a string (text) cell or an InChI cell as well as define the name of the resulting column.
InChI Key Generation
Option to generate InChI keys as well as define the name of the resulting column.
Generation Information
Append various debug outputs written during InChI generation.

Input Ports

Icon
Table containing the molecule(s)

Output Ports

Icon
Table containing the InChI(s)

Best Friends (Incoming)

Best Friends (Outgoing)

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.