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requirements.txt
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absl-py==1.4.0
antlr4-python3-runtime==4.9.3
appdirs==1.4.4
ase==3.22.1
asttokens==2.2.1
backcall==0.2.0
biopython==1.81
cachetools==5.3.1
certifi==2023.5.7
charset-normalizer==3.1.0
click==8.1.6
comm==0.1.3
contourpy==1.0.7
cycler==0.11.0
Cython==0.29.36
debugpy==1.6.7
decorator==5.1.1
descriptastorus @ git+https://github.com/bp-kelley/descriptastorus@86eedc60546abe6f59cdbcb12025a61157ba178d
docker-pycreds==0.4.0
dscript==0.1.9
et-xmlfile==1.1.0
executing==1.2.0
fair-esm==0.4.2
fitsne==1.2.1
fonttools==4.39.4
fuzzywuzzy==0.18.0
gemmi==0.6.2
gensim==3.8.3
gitdb==4.0.10
GitPython==3.1.32
google-auth==2.20.0
google-auth-oauthlib==1.0.0
googledrivedownloader==0.4
grpcio==1.56.0
h5py==3.8.0
idna==3.4
importlib-metadata==6.6.0
importlib-resources==5.12.0
ipykernel==6.23.1
ipython==8.14.0
isodate==0.6.1
jedi==0.18.2
Jinja2==3.1.2
joblib==1.2.0
jupyter_client==8.2.0
jupyter_core==5.3.0
kiwisolver==1.4.4
lazy_loader==0.2
lightning-utilities==0.9.0
littleutils==0.2.2
llvmlite==0.40.1rc1
Markdown==3.4.3
MarkupSafe==2.1.3
matplotlib==3.7.1
matplotlib-inline==0.1.6
mol2vec @ git+https://github.com/samoturk/mol2vec@850d944d5f48a58e26ed0264332b5741f72555aa
nest-asyncio==1.5.6
networkx==3.1
numba==0.57.0
numpy==1.24.3
oauthlib==3.2.2
ogb==1.3.6
omegaconf==2.3.0
openpyxl==3.1.2
outdated==0.2.2
packaging==23.1
pandas==2.0.2
pandas-flavor==0.5.0
parso==0.8.3
pathtools==0.1.2
pexpect==4.8.0
pickleshare==0.7.5
Pillow==9.5.0
platformdirs==3.5.3
prompt-toolkit==3.0.38
protobuf==3.20.3
psutil==5.9.5
ptyprocess==0.7.0
pure-eval==0.2.2
pyasn1==0.5.0
pyasn1-modules==0.3.0
pyg-lib==0.2.0+pt112cu116
Pygments==2.15.1
pyparsing==3.0.9
python-dateutil==2.8.2
python-louvain==0.16
pytz==2023.3
PyYAML==6.0
pyzmq==25.1.0
rdflib==6.3.2
rdkit==2023.3.1
requests==2.31.0
requests-oauthlib==1.3.1
rsa==4.9
scikit-learn==1.2.2
scipy==1.10.1
seaborn==0.12.2
sentry-sdk==1.28.1
setproctitle==1.3.2
six==1.16.0
smart-open==6.3.0
smmap==5.0.0
stack-data==0.6.2
tensorboard==2.13.0
tensorboard-data-server==0.7.1
tensorboardX==2.6
textwrap3==0.9.2
threadpoolctl==3.1.0
torch==1.12.1+cu116
torch-cluster==1.6.1
torch-geometric==2.3.1
torch-scatter==2.1.1
torch-sparse==0.6.17
torch-spline-conv==1.2.2
torchaudio==0.12.1+cu116
torchmetrics==1.0.1
torchvision==0.13.1+cu116
tornado==6.3.2
tqdm==4.65.0
traitlets==5.9.0
typing_extensions==4.6.3
tzdata==2023.3
urllib3==1.26.16
wandb==0.15.7
wcwidth==0.2.6
Werkzeug==2.3.6
xarray==2023.5.0
zipp==3.15.0