InChI Selector plugin

Description

The InChI Selector plugin is a batch-transform* plugin that selects the best available InChI Key from a provided list of InChi Strings and/or InChi Keys.

* More information about the different DISQOVER plugin types can be found here.

Download and installation

The plugin code can be downloaded from the table below and installed on your DISQOVER instance. Following steps are necessary to install the plugin:

1. Unzip the downloaded plugin in the /disqover/data/plugins/ folder on your DISQOVER instance. 
2. Restart your DISQOVER instance.

After installation on the DISQOVER server, the InChI Selector  plugin will show up in the list of components in the Plugins section.

Component fields

Input predicates section

• Input InChI strings: The predicate containing the list of InChI Strings (if available), which will be included in the decision-making process.
• Input InChI keys: The predicate containing the list of InChI Keys (if available), which will be included in the decision-making process.

Output predicates section

• InChI String: Predicate in which the resulting (the ultimately selected InChI String)  InChI Strings are placed.
• InChI Key: Predicate in which the resulting (the ultimately selected InChI String)  InChI Keys are placed.
• URI: Predicate in which the resulting URIs are placed. The URI is in the form of "http://ns.ontoforce.com/rdkit/[version]/[inchi_key]" for which dashes are replaced by underscores.
• Selection: Flag giving more info on which specific criteria was used for selecting the final output.

Output

The component will output an InChI string, InChI Key and a URI. 

Technical information and requirements

The input values may come form the original sources or from the accompanying  InChi Key Creator plugin. 

For more information on this Asset, please reach out to us!

Decision flowchart

The underlying logic of the Inchi Selector plugin for selecting the best InChI Key follows this decision flowchart.