Reaxys Reactions

This node accesses the Reaxys database server via the Reaxys API. It allows retrieving all reaction data in Reaxys. This includes reaction detail (variation) information and reaction structures.

Options

Reaxys API URL: The URL to access the Reaxys API.
API Key: An activation key provided to you by Elsevier. This is required for accessing the Reaxys API.
Username: Optional username for named user-based login.
Password: Optional password for named user-based login.
Input Data Column: Name of the column that contains the query values.
Input Data Type: Type of the query values.
Order by: Field value that is used for sorting the reaction instances retrieved per query.
Order Direction: Sorting order, ascending or descending.
Query Restriction Type: Type of a query restriction to be added to the list of query restrictions (see Query Restriction below)..
Query Restriction Operator: Operator of the query restriction to be added to the list of query restrictions (see Query Restriction below).
Query Restriction Value: Value of the query restriction to be added to the list of query restrictions (see Query Restriction below).
Add: Button for adding the constructed query restriction to a list of query restrictions (see Query Restriction below).
Query Restriction: Optional list of query restrictions that will be applied to each query.
Output Data: Type of data being retrieved.
Maximum Number of Results per Query: Maximum number of retrieved reaction instances per query. If this value is set to -1, no limit on the number of retrieved instances per query will be imposed.

Structure Search Options

Search Type: Definition of the structure search type (see User Guide for further details).
Role: If a substance structure is searched, this option defines the role of the substance in the retrieved reaction instances (see User Guide for further details). If a reaction structure is searched, this option must be set to "Any role".
Stereo Options: Definition of how stereochemistry is treated (see User Guide for further details).
Miscellaneous Options: Selection box for miscellaneous options to be considered (see User Guide for further details). You can select multiple options by pressing the CTRL key while clicking on an option.

Input Ports

: Table containing query values in one column.

Output Ports

: Table containing query results from Reaxys. Each row in the table contains the original query value in the first column, and a specific object identifier (Reaxys Reaction ID) for the reaction instances matching the query.

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Installation

To use this node in KNIME, install the extension Reaxys KNIME nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.3

Plugin provider: Elsevier Information Systems GmbH

Plugin version: 1.2.2

On NodePit since: 2024-07-09

Last update: 2024-11-21

KNIME versions: Since v3.6

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