environment.yml

name: env-protac-degradation-predictor
channels:
  - pyg
  - anaconda
  - pytorch
  - huggingface
  - nvidia
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - _py-xgboost-mutex=2.0=cpu_0
  - abseil-cpp=20211102.0=h27087fc_1
  - absl-py=1.4.0=pyhd8ed1ab_0
  - accelerate=0.21.0=pyhd8ed1ab_0
  - aiohttp=3.8.3=py310h5eee18b_0
  - aiosignal=1.2.0=pyhd8ed1ab_0
  - alembic=1.12.0=pyhd8ed1ab_0
  - anyio=3.7.1=pyhd8ed1ab_0
  - arrow=1.2.3=pyhd8ed1ab_0
  - arrow-cpp=11.0.0=py310h7516544_0
  - async-timeout=4.0.2=pyhd8ed1ab_0
  - aws-c-common=0.4.57=he1b5a44_1
  - aws-c-event-stream=0.1.6=h72b8ae1_3
  - aws-checksums=0.1.9=h346380f_0
  - aws-sdk-cpp=1.8.185=hce553d0_0
  - backports=1.0=pyhd8ed1ab_3
  - backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
  - beautifulsoup4=4.12.2=pyha770c72_0
  - binaryornot=0.4.4=py_1
  - blas=1.0=mkl
  - blessed=1.19.1=pyhe4f9e05_2
  - blinker=1.6.2=pyhd8ed1ab_0
  - boltons=23.0.0=pyhd8ed1ab_0
  - boost-cpp=1.73.0=h7f8727e_12
  - bottleneck=1.3.5=py310ha9d4c09_0
  - brotlipy=0.7.0=py310h5764c6d_1004
  - bzip2=1.0.8=h7f98852_4
  - c-ares=1.19.0=h5eee18b_0
  - ca-certificates=2023.08.22=h06a4308_0
  - cachecontrol=0.12.14=pyhd8ed1ab_0
  - certifi=2023.7.22=py310h06a4308_0
  - cffi=1.15.1=py310h5eee18b_3
  - chardet=5.1.0=py310hff52083_0
  - charset-normalizer=2.0.4=pyhd8ed1ab_0
  - cleo=2.0.1=pyhd8ed1ab_0
  - click=8.0.4=py310hff52083_0
  - cmaes=0.10.0=pyhd8ed1ab_0
  - colorama=0.4.6=pyhd8ed1ab_0
  - colorlog=6.7.0=py310hff52083_1
  - conda=23.7.4=py310hff52083_0
  - conda-content-trust=0.1.3=pyhd8ed1ab_0
  - conda-package-handling=1.9.0=py310h5eee18b_1
  - cookiecutter=2.3.0=pyh1a96a4e_0
  - crashtest=0.4.1=pyhd8ed1ab_0
  - croniter=1.3.15=pyhd8ed1ab_0
  - cryptography=38.0.1=py310h9ce1e76_0
  - cuda-cudart=11.8.89=0
  - cuda-cupti=11.8.87=0
  - cuda-libraries=11.8.0=0
  - cuda-nvrtc=11.8.89=0
  - cuda-nvtx=11.8.86=0
  - cuda-runtime=11.8.0=0
  - dataclasses=0.8=pyhc8e2a94_3
  - datasets=2.14.4=py_0
  - dateutils=0.6.12=py_0
  - dbus=1.13.0=h4e0c4b3_1000
  - deepdiff=6.2.2=pyhd8ed1ab_0
  - dill=0.3.6=pyhd8ed1ab_1
  - distlib=0.3.7=pyhd8ed1ab_0
  - dulwich=0.21.3=py310h5eee18b_0
  - evaluate=0.2.2=pyhd8ed1ab_0
  - exceptiongroup=1.1.3=pyhd8ed1ab_0
  - expat=2.4.8=h27087fc_0
  - fastapi=0.103.1=pyhd8ed1ab_0
  - ffmpeg=4.3=hf484d3e_0
  - filelock=3.9.0=pyhd8ed1ab_0
  - freetype=2.12.1=h4a9f257_0
  - frozenlist=1.3.3=py310h5eee18b_0
  - fsspec=2023.4.0=pyh1a96a4e_0
  - gflags=2.2.2=he1b5a44_1004
  - giflib=5.2.1=h36c2ea0_2
  - glog=0.5.0=h48cff8f_0
  - gmp=6.2.1=h58526e2_0
  - gmpy2=2.1.2=py310heeb90bb_0
  - gnutls=3.6.15=he1e5248_0
  - google-auth-oauthlib=0.4.1=py_2
  - greenlet=1.1.2=py310hd8f1fbe_2
  - grpc-cpp=1.46.1=h33aed49_1
  - grpcio=1.42.0=py310hce63b2e_0
  - h11=0.14.0=pyhd8ed1ab_0
  - html5lib=1.1=pyh9f0ad1d_0
  - huggingface_hub=0.16.4=py_0
  - icu=58.2=hf484d3e_1000
  - idna=3.4=pyhd8ed1ab_0
  - importlib-metadata=6.8.0=pyha770c72_0
  - importlib_metadata=6.8.0=hd8ed1ab_0
  - importlib_resources=6.0.1=pyhd8ed1ab_0
  - inquirer=3.1.3=pyhd8ed1ab_0
  - intel-openmp=2023.1.0=hdb19cb5_46305
  - itsdangerous=2.1.2=pyhd8ed1ab_0
  - jaraco.classes=3.3.0=pyhd8ed1ab_0
  - jeepney=0.8.0=pyhd8ed1ab_0
  - jinja2=3.1.2=pyhd8ed1ab_1
  - joblib=1.2.0=pyhd8ed1ab_0
  - jpeg=9e=h166bdaf_1
  - jsonpatch=1.32=pyhd8ed1ab_0
  - jsonpointer=2.1=pyhd3eb1b0_0
  - keyring=23.13.1=py310hff52083_0
  - krb5=1.20.1=h568e23c_1
  - lame=3.100=h7f98852_1001
  - lcms2=2.12=h3be6417_0
  - ld_impl_linux-64=2.38=h1181459_1
  - lerc=3.0=h9c3ff4c_0
  - libboost=1.73.0=h28710b8_12
  - libbrotlicommon=1.0.9=h166bdaf_7
  - libbrotlidec=1.0.9=h166bdaf_7
  - libbrotlienc=1.0.9=h166bdaf_7
  - libcublas=11.11.3.6=0
  - libcufft=10.9.0.58=0
  - libcufile=1.7.1.12=0
  - libcurand=10.3.3.129=0
  - libcurl=8.1.1=h91b91d3_2
  - libcusolver=11.4.1.48=0
  - libcusparse=11.7.5.86=0
  - libdeflate=1.8=h7f98852_0
  - libedit=3.1.20221030=h5eee18b_0
  - libev=4.33=h516909a_1
  - libevent=2.1.12=h8f2d780_0
  - libffi=3.4.2=h7f98852_5
  - libgcc-ng=11.2.0=h1234567_1
  - libgfortran-ng=11.2.0=h00389a5_1
  - libgfortran5=11.2.0=h1234567_1
  - libgomp=11.2.0=h1234567_1
  - libiconv=1.16=h516909a_0
  - libidn2=2.3.4=h5eee18b_0
  - libnghttp2=1.52.0=ha637b67_1
  - libnpp=11.8.0.86=0
  - libnvjpeg=11.9.0.86=0
  - libpng=1.6.39=h5eee18b_0
  - libprotobuf=3.20.3=he621ea3_0
  - libssh2=1.10.0=ha56f1ee_2
  - libstdcxx-ng=11.2.0=he4da1e4_16
  - libtasn1=4.19.0=h5eee18b_0
  - libthrift=0.15.0=h0d84882_2
  - libtiff=4.5.0=hecacb30_0
  - libunistring=0.9.10=h7f98852_0
  - libuuid=1.41.5=h5eee18b_0
  - libwebp=1.2.4=h11a3e52_1
  - libwebp-base=1.2.4=h5eee18b_1
  - libxgboost=1.5.1=cpu_h3d145d1_2
  - lightning=2.0.4=pyhd8ed1ab_0
  - lightning-cloud=0.5.38=pyhd8ed1ab_0
  - lightning-utilities=0.9.0=pyhd8ed1ab_0
  - lockfile=0.12.2=py_1
  - lz4-c=1.9.4=h6a678d5_0
  - mako=1.2.4=pyhd8ed1ab_0
  - markdown=3.4.4=pyhd8ed1ab_0
  - markdown-it-py=3.0.0=pyhd8ed1ab_0
  - markupsafe=2.1.1=py310h5764c6d_1
  - mdurl=0.1.0=pyhd8ed1ab_0
  - mkl=2023.1.0=h213fc3f_46343
  - mkl-service=2.4.0=py310h5eee18b_1
  - mkl_fft=1.3.6=py310h1128e8f_1
  - mkl_random=1.2.2=py310h1128e8f_1
  - more-itertools=10.1.0=pyhd8ed1ab_0
  - mpc=1.1.0=h04dde30_1009
  - mpfr=4.0.2=he80fd80_1
  - mpmath=1.3.0=pyhd8ed1ab_0
  - msgpack-python=1.0.3=py310hbf28c38_1
  - multidict=6.0.2=py310h5764c6d_1
  - multiprocess=0.70.14=py310h06a4308_0
  - ncurses=6.3=h27087fc_1
  - nettle=3.7.3=hbbd107a_1
  - networkx=3.1=pyhd8ed1ab_0
  - numexpr=2.8.4=py310h85018f9_1
  - numpy=1.25.2=py310h5f9d8c6_0
  - numpy-base=1.25.2=py310hb5e798b_0
  - oauthlib=3.2.2=pyhd8ed1ab_0
  - openh264=2.1.1=h780b84a_0
  - openssl=1.1.1w=h7f8727e_0
  - optuna=3.3.0=pyhd8ed1ab_0
  - orc=1.7.4=hb3bc3d3_1
  - ordered-set=4.1.0=pyhd8ed1ab_0
  - packaging=23.0=pyhd8ed1ab_0
  - pandas=1.5.3=py310h1128e8f_0
  - pexpect=4.8.0=pyh1a96a4e_2
  - pillow=9.4.0=py310h6a678d5_0
  - pip=22.3.1=pyhd8ed1ab_0
  - pkginfo=1.9.6=pyhd8ed1ab_0
  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
  - platformdirs=2.6.2=pyhd8ed1ab_0
  - poetry=1.4.2=linux_pyhd8ed1ab_0
  - poetry-core=1.5.2=pyhd8ed1ab_0
  - poetry-plugin-export=1.3.1=pyhd8ed1ab_0
  - protobuf=3.20.3=py310h6a678d5_0
  - psutil=5.9.0=py310h5764c6d_1
  - ptyprocess=0.7.0=pyhd3deb0d_0
  - py-xgboost=1.5.1=cpu_py310hd1aba9c_2
  - pyarrow=11.0.0=py310h468efa6_0
  - pyasn1=0.4.8=py_0
  - pyasn1-modules=0.2.7=py_0
  - pycosat=0.6.4=py310h5eee18b_0
  - pycparser=2.21=pyhd8ed1ab_0
  - pydantic=1.9.1=py310h5764c6d_0
  - pyg=2.3.1=py310_torch_2.0.0_cu118
  - pygments=2.16.1=pyhd8ed1ab_0
  - pyjwt=2.8.0=pyhd8ed1ab_0
  - pyopenssl=22.0.0=pyhd8ed1ab_1
  - pyparsing=3.0.9=py310h06a4308_0
  - pyproject_hooks=1.0.0=pyhd8ed1ab_0
  - pyrsistent=0.18.1=py310h5764c6d_1
  - pysocks=1.7.1=pyha2e5f31_6
  - python=3.10.8=h7a1cb2a_1
  - python-build=0.10.0=pyhd8ed1ab_1
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python-editor=1.0.4=py_0
  - python-installer=0.7.0=pyhd8ed1ab_0
  - python-multipart=0.0.6=pyhd8ed1ab_0
  - python-slugify=8.0.1=pyhd8ed1ab_0
  - python-xxhash=2.0.2=py310h6acc77f_1
  - python_abi=3.10=2_cp310
  - pytorch=2.0.1=py3.10_cuda11.8_cudnn8.7.0_0
  - pytorch-cuda=11.8=h7e8668a_5
  - pytorch-lightning=2.0.9=pyhd8ed1ab_0
  - pytorch-mutex=1.0=cuda
  - pytz=2022.7.1=pyhd8ed1ab_0
  - pyu2f=0.1.5=pyhd8ed1ab_0
  - pyyaml=6.0=py310h5764c6d_4
  - rapidfuzz=2.13.7=py310h1128e8f_0
  - re2=2022.04.01=h27087fc_0
  - readchar=4.0.5=pyhd8ed1ab_0
  - readline=8.2=h5eee18b_0
  - regex=2022.7.9=py310h5eee18b_0
  - requests-oauthlib=1.3.1=pyhd8ed1ab_0
  - requests-toolbelt=0.10.1=pyhd8ed1ab_0
  - responses=0.18.0=pyhd8ed1ab_0
  - rich=13.5.1=pyhd8ed1ab_0
  - rsa=4.9=pyhd8ed1ab_0
  - ruamel.yaml=0.17.21=py310h5764c6d_1
  - ruamel.yaml.clib=0.2.6=py310h5764c6d_1
  - sacremoses=master=py_0
  - scikit-learn=1.2.0=py310h6a678d5_1
  - scipy=1.9.3=py310h5f9d8c6_2
  - secretstorage=3.3.3=py310hff52083_1
  - setuptools=65.5.0=pyhd8ed1ab_0
  - shellingham=1.5.3=pyhd8ed1ab_0
  - six=1.16.0=pyh6c4a22f_0
  - snappy=1.1.9=hbd366e4_1
  - sniffio=1.3.0=pyhd8ed1ab_0
  - soupsieve=2.5=pyhd8ed1ab_1
  - sqlalchemy=1.4.36=py310h5764c6d_0
  - sqlite=3.40.0=h5082296_0
  - starlette=0.27.0=pyhd8ed1ab_0
  - starsessions=1.3.0=pyhd8ed1ab_0
  - sympy=1.11.1=pyh04b8f61_3
  - tabulate=0.9.0=pyhd8ed1ab_1
  - tbb=2021.8.0=hdb19cb5_0
  - tensorboard=2.6.0=py_0
  - tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
  - text-unidecode=1.3=py_0
  - threadpoolctl=2.2.0=pyh0d69192_0
  - tk=8.6.12=h1ccaba5_0
  - tokenizers=0.13.2=py310he7d60b5_1
  - tomli=2.0.1=pyhd8ed1ab_0
  - tomlkit=0.12.1=pyha770c72_0
  - toolz=0.12.0=pyhd8ed1ab_0
  - torchaudio=2.0.2=py310_cu118
  - torchmetrics=1.1.2=pyhd8ed1ab_0
  - torchtriton=2.0.0=py310
  - torchvision=0.15.2=py310_cu118
  - tqdm=4.64.1=pyhd8ed1ab_0
  - transformers=4.29.2=pyhd8ed1ab_0
  - trove-classifiers=2023.8.7=pyhd8ed1ab_0
  - typing-extensions=4.7.1=hd8ed1ab_0
  - typing_extensions=4.7.1=pyha770c72_0
  - tzdata=2022g=h191b570_0
  - unidecode=1.3.6=pyhd8ed1ab_0
  - urllib3=1.26.13=pyhd8ed1ab_0
  - utf8proc=2.6.1=h27cfd23_0
  - uvicorn=0.23.2=py310hff52083_0
  - virtualenv=20.21.1=pyhd8ed1ab_0
  - wcwidth=0.2.6=pyhd8ed1ab_0
  - webencodings=0.5.1=pyhd8ed1ab_2
  - websockets=10.3=py310h5764c6d_0
  - werkzeug=2.3.6=pyhd8ed1ab_0
  - wheel=0.37.1=pyhd8ed1ab_0
  - xxhash=0.8.0=h7f98852_3
  - xz=5.2.8=h5eee18b_0
  - yaml=0.2.5=h7f98852_2
  - yarl=1.8.1=py310h5eee18b_0
  - zipp=3.16.2=pyhd8ed1ab_0
  - zlib=1.2.13=h5eee18b_0
  - zstd=1.5.2=ha4553b6_0
  - pip:
      - appdirs==1.4.4
      - argon2-cffi==23.1.0
      - argon2-cffi-bindings==21.2.0
      - asttokens==2.4.1
      - async-lru==2.0.4
      - attrs==23.2.0
      - babel==2.14.0
      - bleach==6.1.0
      - cachetools==4.2.4
      - comm==0.2.2
      - contourpy==1.2.1
      - cycler==0.12.1
      - debugpy==1.8.1
      - decorator==5.1.1
      - defusedxml==0.7.1
      - docker-pycreds==0.4.0
      - docstring-parser==0.15
      - executing==2.0.1
      - fastjsonschema==2.19.1
      - fonttools==4.51.0
      - fqdn==1.5.1
      - gitdb==4.0.11
      - gitpython==3.1.42
      - google-auth==1.35.0
      - h5py==3.10.0
      - httpcore==1.0.5
      - httpx==0.27.0
      - imbalanced-learn==0.12.0
      - iniconfig==2.0.0
      - ipykernel==6.29.4
      - ipython==8.23.0
      - ipywidgets==8.1.2
      - isoduration==20.11.0
      - jedi==0.19.1
      - json5==0.9.25
      - jsonargparse==4.23.1
      - 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==2.26.0
      - jupyterlab-widgets==3.0.10
      - kiwisolver==1.4.5
      - llvmlite==0.42.0
      - matplotlib==3.8.4
      - matplotlib-inline==0.1.7
      - mistune==3.0.2
      - nbclient==0.10.0
      - nbconvert==7.16.3
      - nbformat==5.10.4
      - nest-asyncio==1.6.0
      - nltk==3.8.1
      - notebook==7.1.3
      - notebook-shim==0.2.4
      - numba==0.59.1
      - overrides==7.7.0
      - pandocfilters==1.5.1
      - parso==0.8.4
      - pluggy==1.5.0
      - prometheus-client==0.20.0
      - prompt-toolkit==3.0.43
      - pure-eval==0.2.2
      - pynndescent==0.5.12
      - pynvml==11.5.0
      - pytest==8.1.1
      - python-json-logger==2.0.7
      - pyzmq==26.0.1
      - qtconsole==5.5.1
      - qtpy==2.4.1
      - rdkit==2023.9.5
      - rdkit-pypi==2022.9.5
      - referencing==0.34.0
      - requests==2.31.0
      - rfc3339-validator==0.1.4
      - rfc3986-validator==0.1.1
      - rouge-score==0.1.2
      - rpds-py==0.18.0
      - seaborn==0.13.2
      - send2trash==1.8.3
      - sentry-sdk==1.41.0
      - setproctitle==1.3.3
      - smmap==5.0.1
      - stack-data==0.6.3
      - tensorboard-data-server==0.6.1
      - terminado==0.18.1
      - tinycss2==1.2.1
      - tornado==6.4
      - traitlets==5.14.3
      - typeshed-client==2.3.0
      - umap-learn==0.5.6
      - uri-template==1.3.0
      - wandb==0.16.4
      - webcolors==1.13
      - websocket-client==1.7.0
      - widgetsnbextension==4.0.10