3. Generating InChIKeys for IUPAC names¶

Recipe Overview

Reading Time

15 minutes

Executable Code

Yes

Difficulty

Generating InChIKeys for IUPAC names

Recipe Type

Hands-on

Audience

Maturity Level & Indicator

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3.1. Main Objectives¶

The main purpose of this recipe is:

To take an IUPAC name and generate an InChIKey

The OPSIN library is an open source tool to parse IUPAC names into chemical graphs 1.

Google Colab allows us to use Python to automate conversions of IUPAC names. In Google Colab we can use Bacting 2 to access the OPSIN library.

Similarly, InChIKeys can be generated:

groovy inchikeys.groovy -f foo.sdf