aiohappyeyeballs==2.6.1
aiohttp==3.12.14
aiosignal==1.4.0
alembic==1.16.4
annotated-types==0.7.0
anyio==4.9.0
appdirs==1.4.4
appnope==0.1.4
argon2-cffi==25.1.0
argon2-cffi-bindings==21.2.0
arrow==1.3.0
ase==3.25.0
asttokens==3.0.0
async-lru==2.0.5
attrs==25.3.0
babel==2.17.0
beautifulsoup4==4.13.4
bibtexparser==1.4.3
biopandas==0.5.1
biopython==1.85
bioservices==1.12.1
bleach==6.2.0
botorch==0.14.0
cattrs==25.1.1
certifi==2025.7.14
cffi==1.17.1
charset-normalizer==3.4.2
click==8.2.1
colorama==0.4.6
colorlog==6.9.0
comm==0.2.2
contourpy==1.3.2
cpdb-protein==0.2.0
cycler==0.12.1
Cython==3.1.2
debugpy==1.8.15
decorator==5.2.1
deepdiff==8.5.0
defusedxml==0.7.1
dftd3==1.2.1
dill==0.4.0
easydev==0.13.3
executing==2.2.0
fastjsonschema==2.21.1
filelock==3.18.0
fonttools==4.59.0
fqdn==1.5.1
frozenlist==1.7.0
fsspec==2025.7.0
future==1.0.0
gauche==0.1.6
geometric==1.1
gevent==25.5.1
git-lfs==1.6
gitdb==4.0.12
GitPython==3.1.45
gpytorch==1.14
GraKeL==0.1.10
graphein==1.7.7
greenlet==3.2.3
grequests==0.7.0
gudhi==3.11.0
h11==0.16.0
h5py==3.14.0
httpcore==1.0.9
httpx==0.28.1
idna==3.10
ipykernel==6.30.0
ipython==9.4.0
ipython_pygments_lexers==1.1.1
isoduration==20.11.0
jax==0.7.0
jaxlib==0.7.0
jaxtyping==0.3.2
jedi==0.19.2
Jinja2==3.1.6
joblib==1.5.1
json5==0.12.0
jsonpointer==3.0.0
jsonschema==4.25.0
jsonschema-specifications==2025.4.1
jupyter-events==0.12.0
jupyter-lsp==2.2.6
jupyter_client==8.6.3
jupyter_core==5.8.1
jupyter_server==2.16.0
jupyter_server_terminals==0.5.3
jupyterlab==4.4.5
jupyterlab_pygments==0.3.0
jupyterlab_server==2.27.3
kiwisolver==1.4.8
lark==1.2.2
line_profiler==4.2.0
linear-operator==0.6
loguru==0.7.3
looseversion==1.1.2
lxml==5.4.0
Mako==1.3.10
markdown-it-py==3.0.0
MarkupSafe==3.0.2
matplotlib==3.10.3
matplotlib-inline==0.1.7
mdurl==0.1.2
mistune==3.1.3
ml_dtypes==0.5.1
mmtf-python==1.1.3
monty==2025.3.3
mpmath==1.3.0
msgpack==1.1.1
multidict==6.6.3
multipledispatch==1.0.0
mypy_extensions==1.1.0
narwhals==1.48.0
nbclient==0.10.2
nbconvert==7.16.6
nbformat==5.10.4
nest-asyncio==1.6.0
networkx==3.5
notebook_shim==0.2.4
numpy==1.26.4
opt_einsum==3.4.0
optuna==4.4.0
orderly-set==5.5.0
orjson==3.11.0
overrides==7.7.0
packaging==25.0
palettable==3.3.3
pandas==2.3.1
pandocfilters==1.5.1
parso==0.8.4
patsy==1.0.1
periodictable==2.0.2
pexpect==4.9.0
pillow==11.3.0
platformdirs==4.3.8
plotly==6.2.0
polyatomic_complexes==1.0.8
prometheus_client==0.22.1
prompt_toolkit==3.0.51
propcache==0.3.2
protobuf==6.31.1
psutil==7.0.0
ptyprocess==0.7.0
pure_eval==0.2.3
pyarrow==21.0.0
pycparser==2.22
pydantic==2.11.7
pydantic_core==2.33.2
Pygments==2.19.2
pymatgen==2025.6.14
pyparsing==3.2.3
pyre-extensions==0.0.32
pyro-api==0.1.2
pyro-ppl==1.9.1
pyscf==2.10.0
python-dateutil==2.9.0.post0
python-json-logger==3.3.0
pytz==2025.2
PyYAML==6.0.2
pyzmq==27.0.0
rdkit==2025.3.3
referencing==0.36.2
requests==2.32.4
requests-cache==1.2.1
rfc3339-validator==0.1.4
rfc3986-validator==0.1.1
rfc3987-syntax==1.1.0
rich==14.0.0
rich-click==1.8.9
rpds-py==0.26.0
ruamel.yaml==0.18.14
ruamel.yaml.clib==0.2.12
scikit-learn==1.7.1
scipy==1.16.0
seaborn==0.13.2
selfies==2.2.0
Send2Trash==1.8.3
sentry-sdk==2.33.2
setuptools==80.9.0
six==1.17.0
smmap==5.0.2
sniffio==1.3.1
soupsieve==2.7
spglib==2.6.0
SQLAlchemy==2.0.42
stack-data==0.6.3
statsmodels==0.14.5
suds-community==1.2.0
sympy==1.14.0
tabulate==0.9.0
terminado==0.18.1
threadpoolctl==3.6.0
tinycss2==1.4.0
TopoNetX==0.2.0
torch==2.7.1
torch-geometric==2.6.1
tornado==6.5.1
tqdm==4.67.1
traitlets==5.14.3
trimesh==4.7.1
types-python-dateutil==2.9.0.20250708
typing-inspect==0.9.0
typing-inspection==0.4.1
typing_extensions==4.14.1
tzdata==2025.2
uncertainties==3.2.3
uri-template==1.3.0
url-normalize==2.2.1
urllib3==2.5.0
wadler_lindig==0.1.7
wandb==0.21.0
wcwidth==0.2.13
webcolors==24.11.1
webencodings==0.5.1
websocket-client==1.8.0
wget==3.2
wrapt==1.17.2
xarray==2025.7.1
xmltodict==0.14.2
yarl==1.20.1
zope.event==5.1.1
zope.interface==7.2