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Fix(JAQPOT-86): update requirements #15

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merged 3 commits into from
May 28, 2024
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Fix(JAQPOT-86): update requirements #15

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edc48ad
fix: Update the versions of dependencies.
vassilismin May 28, 2024
78584ea
fix: Just deleted some empty lines
vassilismin May 28, 2024
9413234
Merge branch 'main' into fix/JAQPOT-86/Update-requirements
vassilismin May 28, 2024
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46 changes: 19 additions & 27 deletions requirements.txt
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Original file line number Diff line number Diff line change
@@ -1,28 +1,20 @@
pandas
pyjwt
simplejson
pydotplus
requests
pydantic
rdkit-pypi
mordred
scikit-learn
tqdm
torch
torch-scatter
torch-sparse
torch-cluster
torch-spline-conv
torch-geometric
kennard-stone
mendeleev
pymatgen
pandas==2.2.2
pyjwt==2.8.0
simplejson==3.19.2
pydotplus==2.0.2
requests==2.32.2
pydantic==2.7.1
rdkit-pypi==2022.9.5
mordred==1.2.0
scikit-learn==1.5.0
tqdm==4.66.4
kennard-stone==2.2.1
mendeleev==0.16.2
pymatgen==2024.5.1
skl2onnx==1.16.0
onnxruntime==1.18.0

# TORCH - GEOMETRIC (KEEP IT LAST)
-f https://data.pyg.org/whl/torch-1.13.0+cpu.html
torch-scatter
torch-sparse
torch-cluster
torch-spline-conv
torch-geometric
# pyg-lib
# Torch requirements
torch==2.3.0
torch-geometric==2.3.1
torchvision==0.18.0
24 changes: 21 additions & 3 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,25 @@
packages=find_packages(exclude=["*.tests"]),
package_data={'jaqpotpy': ['data/*.gz']},
install_requires=[
'pandas', 'requests', 'pydantic', 'rdkit-pypi', 'mordred', 'pyjwt', 'scikit-learn', 'tqdm',
'skl2onnx', 'onnxruntime'
'pandas==2.2.2',
'pyjwt==2.8.0',
'simplejson==3.19.2',
'pydotplus==2.0.2',
'requests==2.32.2',
'pydantic==2.7.1',
'rdkit-pypi==2022.9.5',
'mordred==1.2.0',
'scikit-learn==1.5.0',
'tqdm==4.66.4',
'kennard-stone==2.2.1',
'mendeleev==0.16.2',
'pymatgen==2024.5.1',
'skl2onnx==1.16.0',
'onnxruntime==1.18.0',

# Torch requirements
'torch==2.3.0',
'torch-geometric==2.3.1',
'torchvision==0.18.0',
],
zip_safe=False)
zip_safe=False)