RXN4Chemistry 0.1.3

Python wrapper for IBM RXN for Chemistry

Python wrapper for the IBM RXN for Chemistry API

A python wrapper to access the API of the IBM RXN for Chemistry website.

Install

From PYPI:

pip install rxn4chemistry

Or directly from the repo:

git+https://github.com/rxn4chemistry/rxn4chemistry.git

Usage

Get your API key from here and build the wrapper:

api_key='API_KEY'
from rxn4chemistry import RXN4ChemistryWrapper

rxn4chemistry_wrapper = RXN4ChemistryWrapper(api_key=api_key)
# NOTE: you can create a project or set an esiting one using:
# rxn4chemistry_wrapper.set_project('PROJECT_ID')
rxn4chemistry_wrapper.create_project('test_wrapper')
print(rxn4chemistry_wrapper.project_id)

Run a reaction prediction is as simple as:

response = rxn4chemistry_wrapper.predict_reaction(
    'BrBr.c1ccc2cc3ccccc3cc2c1'
)
results = rxn4chemistry_wrapper.get_predict_reaction_results(
    response['prediction_id']
)
print(results['payload']['attempts'][0]['smiles'])

Examples

An example on how to predict retrosynthesis for COVID19 candidates here.

Documentation

The documentation is hosted here using GitHub pages.