InChi

This node takes a table containing a column with molecules as a target and append new column with these objects in InChi format and, if required, with InChiKey representation(both column types are String).

Supported types:

Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Options

Target column: The column that contains molecules.
InChi column: The column that contains molecules in the InChi format.
Append InChiKey column: Name for the InChiKey column that contains InChiKey molecule's representation.
Input type: Treat input as: a molecule.
Treat X as pseudoatom: Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms.
Ignore stereochemistry errors: Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.

Input Ports

: Table containing molecules.

Output Ports

: The same as input, but with a new string column containing InChi representations. One more column with corresponding InChiKey representation can be appended as well.

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

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.

Installation

To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202404021236

On NodePit since: 2023-12-06

Last update: 2024-04-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!