A Python client based on QCPortal for Open Drug Discovery (ODD) QM large scale data generation.
Project description
openfractal-client
A Python client based on QCPortal for Open Drug Discovery (ODD) QM large scale data generation.
Documentation
Visit https://opendrugdiscovery.github.io/openfractal-client/.
Development lifecycle
Setup dev environment
micromamba create -n openfractal -f env.yml
micromamba activate openfractal
# Install openfractal-client lib
pip install -e .
Tests
You can run tests locally with:
pytest
Changelogs
See the latest changelogs at CHANGELOGS.md.
License
Under the Apache-2.0 license. See LICENSE.
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