Reaxys Bioactivities

This node accesses the Reaxys database server via the Reaxys API. It allows retrieving all bioactivity data in Reaxys Medicinal Chemistry. This includes target and bioassay information.

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 bioactivity 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 bioactivity 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).
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.
Number of atoms: The total number of atoms to be found in the structure associated with the retrieved bioactivity instances. If min and max values are set to -1, no limit on the number of atoms will be imposed.
Number of fragments: The total number of fragments to be found in the structure associated with the retrieved bioactivity instances. If min and max values are set to -1, no limit on the number of fragments will be imposed.
Number of ring closures: The total number of rings to be found in the structure associated with the retrieved bioactivity instances. If min and max values are set to -1, no limit on the number of ring closures will be imposed.

Input Ports

: Table containing query values in one column.

Output Ports

: Table containing query results from Reaxys Medicinal Chemistry. Each row in the table contains the original query value in the first column, and a specific object identifier (Bioactivity Datapoint ID) for the bioactivity 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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