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InChi

Indigo extensions for KNIME Workbench version 2.0.0.qualifier by EPAM Systems, Inc.

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

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Table containing molecules.

Output Ports

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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.

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Indigo KNIME integration from the following update site:

KNIME 4.2

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

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Developers

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