Loading requirements.yml 0 → 100644 +28 −0 Original line number Diff line number Diff line name: deepchem channels: - deepchem - rdkit - omnia - conda-forge - defaults dependencies: - biopython==1.77 - cloudpickle=1.4.1 # This is a hotfix - mdtraj==1.9.4 - networkx==2.2 - openmm==7.4.2 - pdbfixer==1.6 - pillow==7.1.2 - py-xgboost==1.1.1 - rdkit==2020.03.3.0 - simdna==0.4.3.2 - pymatgen==2020.7.3 - pytest - pytest-cov - flaky - pip - pip: - pyGPGO==0.4.0.dev1 - matminer==0.6.3 - tensorflow==2.2 - tensorflow-probability==0.10 scripts/install_deepchem_conda.ps1 +2 −18 Original line number Diff line number Diff line Loading @@ -19,21 +19,5 @@ else echo "Installing DeepChem in current env" } conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia ` biopython ` cloudpickle=1.4.1 ` mdtraj ` networkx ` openmm ` pdbfixer ` pillow ` py-xgboost ` rdkit ` simdna ` pymatgen ` pytest ` pytest-cov ` flaky pip install pyGPGO pip install -U matminer tensorflow==2.2 tensorflow-probability==0.10 $path = join-path C: $Pwd "requirements.yml" conda env update --file $path scripts/install_deepchem_conda.sh +1 −18 Original line number Diff line number Diff line Loading @@ -22,21 +22,4 @@ else conda activate $envname fi yes | pip install --upgrade pip conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia \ biopython \ cloudpickle=1.4.1 \ mdtraj \ networkx \ openmm \ pdbfixer \ pillow \ py-xgboost \ rdkit \ simdna \ pymatgen \ pytest \ pytest-cov \ flaky yes | pip install pyGPGO yes | pip install -U matminer tensorflow==2.2 tensorflow-probability==0.10 conda env update --file $PWD/requirements.yml Loading
requirements.yml 0 → 100644 +28 −0 Original line number Diff line number Diff line name: deepchem channels: - deepchem - rdkit - omnia - conda-forge - defaults dependencies: - biopython==1.77 - cloudpickle=1.4.1 # This is a hotfix - mdtraj==1.9.4 - networkx==2.2 - openmm==7.4.2 - pdbfixer==1.6 - pillow==7.1.2 - py-xgboost==1.1.1 - rdkit==2020.03.3.0 - simdna==0.4.3.2 - pymatgen==2020.7.3 - pytest - pytest-cov - flaky - pip - pip: - pyGPGO==0.4.0.dev1 - matminer==0.6.3 - tensorflow==2.2 - tensorflow-probability==0.10
scripts/install_deepchem_conda.ps1 +2 −18 Original line number Diff line number Diff line Loading @@ -19,21 +19,5 @@ else echo "Installing DeepChem in current env" } conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia ` biopython ` cloudpickle=1.4.1 ` mdtraj ` networkx ` openmm ` pdbfixer ` pillow ` py-xgboost ` rdkit ` simdna ` pymatgen ` pytest ` pytest-cov ` flaky pip install pyGPGO pip install -U matminer tensorflow==2.2 tensorflow-probability==0.10 $path = join-path C: $Pwd "requirements.yml" conda env update --file $path
scripts/install_deepchem_conda.sh +1 −18 Original line number Diff line number Diff line Loading @@ -22,21 +22,4 @@ else conda activate $envname fi yes | pip install --upgrade pip conda install -y -q -c deepchem -c rdkit -c conda-forge -c omnia \ biopython \ cloudpickle=1.4.1 \ mdtraj \ networkx \ openmm \ pdbfixer \ pillow \ py-xgboost \ rdkit \ simdna \ pymatgen \ pytest \ pytest-cov \ flaky yes | pip install pyGPGO yes | pip install -U matminer tensorflow==2.2 tensorflow-probability==0.10 conda env update --file $PWD/requirements.yml
