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
Create a project
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)
Reaction prediction
Running 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'])
Extracting actions from a paragraph describing a recipe
Extract the actions from a recipe:
results = rxn4chemistry_wrapper.paragraph_to_actions(
'To a stirred solution of '
'7-(difluoromethylsulfonyl)-4-fluoro-indan-1-one (110 mg, '
'0.42 mmol) in methanol (4 mL) was added sodium borohydride '
'(24 mg, 0.62 mmol). The reaction mixture was stirred at '
'ambient temperature for 1 hour.'
)
print(results['actions'])
Retrosynthesis prediction
Predict a retrosynthetic pathway given a product:
response = rxn4chemistry_wrapper.predict_automatic_retrosynthesis(
'Brc1c2ccccc2c(Br)c2ccccc12'
)
results = rxn4chemistry_wrapper.get_predict_automatic_retrosynthesis_results(
response['prediction_id']
)
print(results['status'])
# NOTE: upon 'SUCCESS' you can inspect the predicted retrosynthetic paths.
print(results['retrosynthetic_paths'][0])
See here for a more comprehensive example.
Examples
To learn more see the examples.
Documentation
The documentation is hosted here using GitHub pages.
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Source Distribution
RXN4Chemistry-0.1.7.tar.gz
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