InChI Key Creator plugin

Description

The InChI Key Creator plugin is a batch-transform* plugin that parses chemical structural information and creates an InChI string, an InChI Key and a URI.

* 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 Key Creator  plugin will show up in the list of components in the Plugins section.

Component fields

Input predicates section

• Input String: Input string containing the chemical structural information. Multiple inputs per resource are allowed. 
• Input Format: The format in which the input string is encoded. This should include chemical structural information in the form of:
  • • SMILES
    • Mol - 'V2000'. Mol formatted strings should include newlines, but each line is allowed to be stripped of leading and trailing whitespaces.
    • FASTA - protein
    • InChI String

Output predicates section

• InChI String: Predicate in which the resulting InChI Strings are placed.
• InChI Key: Predicate in which the resulting 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.
  

Output

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

Technical information and requirements

Input and output values are not cached. This means all resources will be processed again when rerunning the plugin component in the Data Ingestion Engine.

Parsing will initially be attempted by RD-Kit (Version 2022.3.5) with sanitization. If this fails, it will try parsing without sanitization - e.g. for HeH.