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RDKit From InChI

StreamableRDKit Nodes for Knime version 4.0.1.v202002121352 by NIBR

Converts InChI codes to RDKit molecules. Additionally, it offers options to generate extra information about the generation process (return code, message, log message).

Options

InChI code column
The input column with InChI codes.
Remove source column
Enable to remove the specified source column from the result table.
New column name for RDKit molecules
The name of the new column, which will contain the RDKit molecules.
Sanitize resulting molecule
Enable to sanitize the generated molecule.
Remove hydrogens
Enable to remove hydrogens from the generated molecule.
New column name prefix for extra information
The prefix of column names, which will contain the extra information about the conversion.
Return Code Column
Enable to also generated a column that contains the return code of the InChI code conversion.
Message Column
Enable to also generated a column that contains a message generated during the InChI code conversion.
Log Column
Enable to also generated a column that contains a log message of the InChI code conversion.

Input Ports

Table containing InChI codes

Output Ports

Converted RDKit molecules

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.1
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Developers

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