Python wrapper for IBM RXN for Chemistry
Reason this release was yanked:
Broken API compatibility
Project description
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:
pip install 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['response']['payload']['attempts'][0]['smiles'])
Examples
To learn more see the examples.
Documentation
The documentation is hosted here using GitHub pages.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
RXN4Chemistry-0.1.4.tar.gz
(7.1 kB
view hashes)