0 ×

Reaxys Substances

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 substance data in Reaxys and/or Reaxys Medicinal Chemistry. This includes substance identification data, substance structures, and substance property data.

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 substance 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 substance 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 retrieved structure. 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 retrieved structure. 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 retrieved structure. If min and max values are set to -1, no limit on the number of ring closures will be imposed.

Input Ports

Icon
Table containing query values in one column.

Output Ports

Icon
Table containing query results from Reaxys and/or Reaxys Medicinal Chemistry. Each row in the table contains the original query value in the first column, and a specific object identifier (Reaxys Registry Number) for the substance 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 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.