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RDKit To InChI

StreamableRDKit Nodes for Knime version 3.8.0.v201906261723 by NIBR

Converts RDKit molecules into InChI Codes and optionally also into InChI Keys. Additionally, it offers options to generate extra information about the generation process (return code, aux information, message, log message) and gives the user the possibility to specify switches to influence the InChI code generation in certain ways.

Options

RDKit Mol column
The input column with RDKit Molecules.
Remove source column
Enable to remove the specified source column from the result table.
New column name for InChI codes
The name of the new column, which will contain the InChi code.
Generate also InChI keys
Enable to also generated InChI Keys.
New column name for InChI keys
The name of the new column, which will contain the InChi keys.
New column name prefix for extra information
The prefix of column names, which will contain the extra information about InChI code generation.
Return Code Column
Enable to also generated a column that contains the return code of the InChI generation routine.
Aux Info Column
Enable to also generated a column that contains aux information about the InChI code.
Message Column
Enable to also generated a column that contains a message generated during the InChI generation routine.
Log Column
Enable to also generated a column that contains a log message of the InChI generation routine.

Advanced

InChI Code Generation Switches
Specify here space-separated switches, which need to start with / or - to influence the InChI code generation. Some of them make the resulting InChI code Non-standard. A good overview about possible switches can be found here: https://www.inchi-trust.org/technical-faq-2/#15.14

Input Ports

Table containing RDKit molecules

Output Ports

Converted InChI codes

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.0
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Developers

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