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requirements.txt
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absl-py==1.4.0
aiobotocore==2.4.2
aiohttp==3.8.4
aioitertools==0.11.0
aiosignal==1.3.1
alabaster==0.7.13
altair==4.2.2
antlr4-python3-runtime @ file:///home/conda/feedstock_root/build_artifacts/antlr-python-runtime-meta_1638309185939/work
anyio==3.6.2
anykeystore==0.2
apex==0.1
args==0.1.0
arrow==1.2.3
asttokens==2.0.8
astunparse==1.6.3
async-timeout==4.0.2
atom3d==0.2.6
attrs==22.2.0
Babel==2.12.1
backcall==0.2.0
bashlex==0.18
beautifulsoup4==4.11.2
biopython==1.81
bleach==6.0.0
blessed==1.20.0
blinker==1.5
bokeh==2.4.3
botocore==1.27.59
bracex==2.3.post1
brotlipy @ file:///home/conda/feedstock_root/build_artifacts/brotlipy_1648854167867/work
cachetools==5.3.0
cffi @ file:///home/conda/feedstock_root/build_artifacts/cffi_1666183766317/work
charset-normalizer @ file:///home/conda/feedstock_root/build_artifacts/charset-normalizer_1661170624537/work
cibuildwheel==2.12.1
click==8.1.3
cloudpickle==2.2.0
colorama @ file:///home/conda/feedstock_root/build_artifacts/colorama_1655412516417/work
contourpy==1.0.7
croniter==1.3.8
cryptacular==1.6.2
cryptography @ file:///home/conda/feedstock_root/build_artifacts/cryptography_1665535538961/work
cupy-cuda102==12.0.0
cxxfilt==0.3.0
cycler==0.11.0
Cython @ file:///home/conda/feedstock_root/build_artifacts/cython_1659101927855/work
dataclasses @ file:///home/conda/feedstock_root/build_artifacts/dataclasses_1628958434797/work
datasets==2.10.1
dateutils==0.6.12
debugpy==1.6.3
decorator==5.1.1
deepdiff==6.2.3
defusedxml==0.7.1
descriptastorus==2.6.1
dill==0.3.5.1
dnspython==2.3.0
docker==6.0.1
docstring-parser==0.15
docutils==0.18.1
e3nn==0.5.1
easy-parallel==0.1.6
einops==0.6.0
email-validator==1.3.1
entrypoints==0.4
exceptiongroup==1.1.0
executing==1.1.1
fair-esm==1.0.3
fairseq @ file:///home/conda/feedstock_root/build_artifacts/fairseq_1657695427447/work
fastapi==0.88.0
fasteners==0.18
fastrlock==0.8.1
filelock==3.8.0
flatbuffers==23.3.3
fonttools==4.38.0
FPSim2 @ file:///home/widatall/FPSim2
freesasa==2.2.0a4
frozenlist==1.3.3
fsspec==2022.11.0
future==0.18.2
fuzzywuzzy==0.18.0
gast==0.4.0
gitdb==4.0.10
GitPython==3.1.31
google-auth==2.17.2
google-auth-oauthlib==0.4.6
google-pasta==0.2.0
greenlet==2.0.2
GridDataFormats==1.0.1
grpcio==1.53.0
gsd==2.8.0
gvp==0.1.1
h11==0.14.0
h5py==3.7.0
httpcore==0.16.3
httptools==0.5.0
httpx==0.23.3
huggingface-hub==0.10.1
hupper==1.11
hydra-core @ file:///home/conda/feedstock_root/build_artifacts/hydra-core_1656547002749/work
hyperopt==0.2.7
hypothesis==6.70.0
idna @ file:///home/conda/feedstock_root/build_artifacts/idna_1663625384323/work
imagesize==1.4.1
ImmuneBuilder==0.0.6
importlib-metadata==6.0.0
importlib-resources @ file:///home/conda/feedstock_root/build_artifacts/importlib_resources_1665204935269/work
iniconfig==2.0.0
inquirer==3.1.3
ipykernel==6.16.0
ipython==8.5.0
itsdangerous==2.1.2
jax==0.4.8
jedi==0.18.1
Jinja2 @ file:///home/conda/feedstock_root/build_artifacts/jinja2_1654302431367/work
jmespath==1.0.1
joblib @ file:///home/conda/feedstock_root/build_artifacts/joblib_1663332044897/work
jsonargparse==4.20.0
jsonschema==4.17.3
jupyter_client==7.4.2
jupyter_core==4.11.2
KDEpy==1.1.2
keras==2.11.0
kiwisolver==1.4.4
kornia==0.6.8
libclang==16.0.0
lightning==1.9.4
lightning-api-access==0.0.5
lightning-cloud==0.5.31
lightning-utilities==0.7.1
llvmlite==0.39.1
lmdb==1.3.0
lxml @ file:///home/conda/feedstock_root/build_artifacts/lxml_1656759363383/work
Markdown==3.4.1
markdown-it-py==2.2.0
MarkupSafe @ file:///home/conda/feedstock_root/build_artifacts/markupsafe_1648737547956/work
matplotlib==3.6.3
matplotlib-inline==0.1.6
MDAnalysis==2.4.2
MDAnalysisTests==2.4.2
mdtraj==1.9.7
mdurl==0.1.2
ml-dtypes==0.0.4
mmtf-python==1.1.3
mpmath==1.3.0
mrcfile==1.4.3
msgpack==1.0.4
multidict==6.0.4
multipledispatch==0.6.0
multiprocess==0.70.13
mypy-extensions==1.0.0
nest-asyncio==1.5.6
networkx==2.8.7
numba==0.56.3
numexpr==2.8.3
numpy @ file:///home/conda/feedstock_root/build_artifacts/numpy_1666092566311/work
oauthlib==3.2.2
omegaconf @ file:///home/conda/feedstock_root/build_artifacts/omegaconf_1663344566517/work
openmm==0.2
opt-einsum==3.3.0
opt-einsum-fx==0.1.4
ordered-set==4.1.0
orjson==3.8.7
packaging @ file:///home/conda/feedstock_root/build_artifacts/packaging_1637239678211/work
pandas==1.5.1
pandas-flavor==0.6.0
panel==0.14.4
param==1.12.3
parso==0.8.3
PasteDeploy==3.0.1
pathos==0.2.9
pbkdf2==1.3
pexpect==4.8.0
pickl==0.3.0
pickleshare==0.7.5
Pillow @ file:///home/conda/feedstock_root/build_artifacts/pillow_1660385859913/work
plaster==1.1.2
plaster-pastedeploy==1.0.1
platformdirs==3.1.1
pluggy==1.0.0
portalocker @ file:///home/conda/feedstock_root/build_artifacts/portalocker_1657463943610/work
pox==0.3.1
ppft==1.7.6.5
prompt-toolkit==3.0.31
protobuf==3.9.2
psutil==5.9.3
ptyprocess==0.7.0
pure-eval==0.2.2
py4j==0.10.9.7
pyarrow==11.0.0
pyasn1==0.4.8
pyasn1-modules==0.2.8
pybind11==2.10.4
pycparser @ file:///home/conda/feedstock_root/build_artifacts/pycparser_1636257122734/work
pyct==0.5.0
pydantic==1.10.6
pydeck==0.8.0
Pygments==2.13.0
PyJWT==2.6.0
Pympler==1.0.1
pyOpenSSL @ file:///home/conda/feedstock_root/build_artifacts/pyopenssl_1665350324128/work
pyparsing @ file:///home/conda/feedstock_root/build_artifacts/pyparsing_1652235407899/work
pyramid==2.0.1
pyramid-mailer==0.15.1
pyrr==0.10.3
pyrsistent==0.19.3
PySocks @ file:///home/conda/feedstock_root/build_artifacts/pysocks_1661604839144/work
PyTDC==0.4.0
pytest==7.2.2
python-dateutil @ file:///home/conda/feedstock_root/build_artifacts/python-dateutil_1626286286081/work
python-dotenv==0.21.0
python-editor==1.0.4
python-multipart==0.0.6
python3-openid==3.2.0
pytorch-fast-transformers==0.4.0
pytorch-lightning==1.9.4
pytz @ file:///home/conda/feedstock_root/build_artifacts/pytz_1666198565857/work
pytz-deprecation-shim==0.1.0.post0
pyviz-comms==2.2.1
PyYAML @ file:///home/conda/feedstock_root/build_artifacts/pyyaml_1648757090803/work
pyzmq==24.0.1
rdkit==2022.9.5
rdkit-pypi==2022.9.5
readchar==4.0.3
redis==4.5.1
regex @ file:///home/conda/feedstock_root/build_artifacts/regex_1663068397559/work
repoze.sendmail==4.4.1
requests @ file:///home/conda/feedstock_root/build_artifacts/requests_1661872987712/work
requests-oauthlib==1.3.1
responses==0.18.0
rfc3986==1.5.0
rich==13.3.2
rsa==4.9
s3fs==2022.11.0
sacrebleu @ file:///home/conda/feedstock_root/build_artifacts/sacrebleu_1666175598605/work
scikit-learn @ file:///home/conda/feedstock_root/build_artifacts/scikit-learn_1659726098906/work
scipy==1.10.1
seaborn==0.12.2
semver==2.13.0
six @ file:///home/conda/feedstock_root/build_artifacts/six_1620240208055/work
sklearn==0.0
smmap==5.0.0
sniffio==1.3.0
snowballstemmer==2.2.0
sortedcontainers==2.4.0
soupsieve==2.4
Sphinx==6.2.1
sphinx-rtd-theme==1.2.2
sphinxcontrib-applehelp==1.0.4
sphinxcontrib-devhelp==1.0.2
sphinxcontrib-htmlhelp==2.0.1
sphinxcontrib-jquery==4.1
sphinxcontrib-jsmath==1.0.1
sphinxcontrib-qthelp==1.0.3
sphinxcontrib-serializinghtml==1.1.5
spyrmsd==0.5.2
SQLAlchemy==2.0.7
stack-data==0.5.1
starlette==0.22.0
starsessions==1.3.0
streamlit==1.20.0
swig==4.1.1
sympy==1.11.1
tables==3.7.0
tabulate @ file:///home/conda/feedstock_root/build_artifacts/tabulate_1665138452165/work
tensorboard==2.11.2
tensorboard-data-server==0.6.1
tensorboard-plugin-wit==1.8.1
tensorboardX==2.6
tensorflow==2.11.0
tensorflow-estimator==2.11.0
tensorflow-io-gcs-filesystem==0.32.0
termcolor==2.2.0
threadpoolctl @ file:///home/conda/feedstock_root/build_artifacts/threadpoolctl_1643647933166/work
tokenizers==0.13.1
toml==0.10.2
tomli==2.0.1
toolz==0.12.0
torch==1.12.1
torch-cluster @ file:///usr/share/miniconda/envs/test/conda-bld/pytorch-cluster_1656602642185/work
torch-geometric @ file:///usr/share/miniconda/envs/test/conda-bld/pyg_1665660815989/work
torch-scatter @ file:///usr/share/miniconda/envs/test/conda-bld/pytorch-scatter_1656600967105/work
torch-sparse @ file:///usr/share/miniconda/envs/test/conda-bld/pytorch-sparse_1665388439494/work
torchaudio==0.12.1
torchmetrics==0.11.3
torchsummary==1.5.1
torchvision==0.13.1
tornado==6.2
tqdm @ file:///home/conda/feedstock_root/build_artifacts/tqdm_1662214488106/work
traitlets==5.5.0
transaction==3.0.1
transformers==4.23.1
translationstring==1.4
typed-argument-parser==1.8.1
typeshed-client==2.2.0
typing-inspect==0.9.0
typing_extensions @ file:///home/conda/feedstock_root/build_artifacts/typing_extensions_1665144421445/work
tzdata==2022.7
tzlocal==4.2
ujson==5.7.0
urllib3 @ file:///home/conda/feedstock_root/build_artifacts/urllib3_1658789158161/work
uvicorn==0.21.0
uvloop==0.17.0
validators==0.20.0
velruse==1.1.1
venusian==3.0.0
warmup-scheduler-pytorch==0.1.2
watchdog==2.3.1
watchfiles==0.18.1
wcwidth==0.2.5
webencodings==0.5.1
WebOb==1.8.7
websocket-client==1.5.1
websockets==10.4
Werkzeug==2.2.3
wrapt==1.14.1
WTForms==3.0.1
wtforms-recaptcha==0.3.2
xarray==2023.7.0
xxhash==3.2.0
yarl==1.8.2
zipp @ file:///home/conda/feedstock_root/build_artifacts/zipp_1665306627898/work
zope.deprecation==4.4.0
zope.interface==5.5.2
zope.sqlalchemy==2.0