Chemistry functions for Reinvent
Project description
This package contains the chemistry functions for REINVENT.
To install in REINVENT's environment either install from repo or use pip install reinvent-chemistry
for the latest
official release.
For development use the enclosed environment.yml
Building: python setup.py sdist bdist_wheel
Upload build to test: python -m twine upload --repository testpypi dist/*
Upload build: python -m twine upload dist/*
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