♻️ update install shell script

}

conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia `

    biopython `

    mdtraj `

    pdbfixer `

    rdkit `

    joblib `

    scikit-learn `

    networkx `

    openmm `

    pdbfixer `

    pillow `

    pandas `

    nose `

    nose-timer `

    flaky `

    zlib `

    requests `

    py-xgboost `

    rdkit `

    simdna `

    setuptools `

    biopython `

    numpy

    py-xgboost  `

    pytest `

    pytest-cov `

    flaky

pip install -U tensorflow tensorflow-probability

yes | pip install --upgrade pip

conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia \

    pandas \ 

    scikit-learn \

    # soft dependencies

    biopython \

    mdtraj \