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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

: 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.

Best Friends (Incoming)

Best Friends (Outgoing)

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Workflows

QSAR-ready_2.5-beta6_knime_3.5 (KNIME Hub)
QSAR-ready_2.5.6 (KNIME Hub)

Installation

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

KNIME 4.3

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

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Developers

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