drug-retrosynthesis

Goal

To predict the retrosynthetic pathways and synthetic accessibility of novel small molecules (such as undocumented fluorinated gases) using the state-of-the-art transformer models provided by IBM RXN for Chemistry.

Instructions

1. Identify Target Molecule

Ensure you have the valid canonical SMILES string for the target material or chemical you wish to synthesize.

2. Set Up the IBM RXN Environment

Because IBM RXN is a cloud-hosted API, you must have an API Key.

1. Sign up for a free IBM RXN account at https://rxn.res.ibm.com/
2. Generate an API Key in your user profile.
3. Export the key in your terminal session before running the skill script:

export RXN_API_KEY="your-api-key-here"