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Reaxys Reactions

Reaxys Nodes extension for KNIME Workbench version 1.2.2 by Elsevier Information Systems GmbH

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.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Reaxys KNIME nodes from the following update site:

KNIME 4.1
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Developers

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