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.

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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:

v5.1

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202308090139

On NodePit since: 2023-08-03

Last update: 2023-12-04

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

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