alembic==1.13.1
anyio==4.3.0
argon2-cffi==23.1.0
argon2-cffi-bindings==21.2.0
arrow==1.3.0
asttokens==2.4.1
async-lru==2.0.4
attrs==23.2.0
babel==2.14.0
beautifulsoup4==4.12.3
bleach==6.1.0
certifi==2024.2.2
cffi==1.16.0
charset-normalizer==3.3.2
chembl-structure-pipeline>=1.2.2
colorlog==6.8.2
comm==0.2.2
contourpy==1.2.1
cycler==0.12.1
debugpy==1.8.1
decorator==5.1.1
defusedxml==0.7.1
executing==2.0.1
fastjsonschema==2.19.1
filelock==3.13.4
fonttools==4.51.0
fqdn==1.5.1
fsspec==2024.3.1
greenlet==3.0.3
h11==0.14.0
httpcore==1.0.5
httpx==0.27.0
idna==3.7
ipykernel==6.29.4
ipython==8.23.0
ipywidgets==8.1.2
isoduration==20.11.0
jedi==0.19.1
jinja2==3.1.3
joblib==1.4.0
json5==0.9.25
jsonpointer==2.4
jsonschema==4.21.1
jsonschema-specifications==2023.12.1
jupyter==1.0.0
jupyter-client==8.6.1
jupyter-console==6.6.3
jupyter-core==5.7.2
jupyter-events==0.10.0
jupyter-lsp==2.2.5
jupyter-server==2.14.0
jupyter-server-terminals==0.5.3
jupyterlab==4.1.6
jupyterlab-pygments==0.3.0
jupyterlab-server==2.27.1
jupyterlab-widgets==3.0.10
kiwisolver==1.4.5
levenshtein>=0.27.1
lightgbm==4.3.0
mako==1.3.3
markupsafe==2.1.5
matplotlib==3.8.4
matplotlib-inline==0.1.7
mistune==3.0.2
mpmath==1.3.0
msgpack==1.0.8
nbclient==0.10.0
nbconvert==7.16.3
nbformat==5.10.4
neovim==0.3.1
nest-asyncio==1.6.0
networkx==3.3
notebook==7.1.3
notebook-shim==0.2.4
numpy==1.26.4
nvidia-cublas-cu12==12.1.3.1
nvidia-cuda-cupti-cu12==12.1.105
nvidia-cuda-nvrtc-cu12==12.1.105
nvidia-cuda-runtime-cu12==12.1.105
nvidia-cudnn-cu12==8.9.2.26
nvidia-cufft-cu12==11.0.2.54
nvidia-curand-cu12==10.3.2.106
nvidia-cusolver-cu12==11.4.5.107
nvidia-cusparse-cu12==12.1.0.106
nvidia-nccl-cu12==2.20.5
nvidia-nvjitlink-cu12==12.4.127
nvidia-nvtx-cu12==12.1.105
optuna==3.6.1
overrides==7.7.0
packaging==24.0
pairwise-sequence-alignment>=1.0.3
pandas==2.2.2
pandocfilters==1.5.1
parso==0.8.4
pexpect==4.9.0
pillow==10.3.0
platformdirs==4.2.1
polaris-lib~=0.13
prometheus-client==0.20.0
prompt-toolkit==3.0.43
psutil==5.9.8
psycopg2-binary>=2.9.10
ptyprocess==0.7.0
pure-eval==0.2.2
pycparser==2.22
pygments==2.17.2
pyparsing==3.1.2
pytdc>=1.1.15
python-dateutil==2.9.0.post0
python-json-logger==2.0.7
pydantic<3,>=2
pytz==2024.1
pyyaml==6.0.1
pyzmq==26.0.2
qtconsole==5.5.1
qtpy==2.4.1
rdkit==2023.9.5
referencing==0.35.0
requests==2.31.0
rfc3339-validator==0.1.4
rfc3986-validator==0.1.1
rpds-py==0.18.0
scikit-learn==1.4.2
scipy==1.13.0
seaborn==0.13.2
send2trash==1.8.3
setuptools==68.2.2
six==1.16.0
sniffio==1.3.1
soupsieve==2.5
sqlalchemy<2.0
stack-data==0.6.3
sympy==1.12
terminado==0.18.1
threadpoolctl==3.4.0
tinycss2==1.3.0
torch==2.3.0
tornado==6.4
tqdm==4.66.2
traitlets==5.14.3
types-python-dateutil==2.9.0.20240316
typing-extensions>=4.12.0
tzdata==2024.1
umap==0.1.1
uri-template==1.3.0
urllib3==2.2.1
useful-rdkit-utils>=0.3.12
wcwidth==0.2.13
webcolors==1.13
webencodings==0.5.1
websocket-client==1.8.0
wheel==0.41.2
widgetsnbextension==4.0.10
xgboost==2.0.3
