Create a Conda environment file for easy environment creation

environment.yml

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+name: pocketflow
+channels:
+  - pyg
+  - schrodinger
+  - pytorch
+  - nvidia
+  - defaults
+  - conda-forge
+dependencies:
+  - _libgcc_mutex=0.1
+  - _openmp_mutex=4.5
+  - alabaster=0.7.12
+  - apbs=1.5
+  - asttokens=2.0.5
+  - babel=2.11.0
+  - backcall=0.2.0
+  - backports=1.0
+  - backports.functools_lru_cache=2.0.0
+  - blas=1.0
+  - boost=1.70.0
+  - boost-cpp=1.70.0
+  - brotli-python=1.0.9
+  - brotlipy=0.7.0
+  - bzip2=1.0.8
+  - c-ares=1.19.0
+  - ca-certificates=2024.2.2
+  - cairo=1.16.0
+  - certifi=2024.2.2
+  - cffi=1.15.1
+  - charset-normalizer=2.0.4
+  - colorama=0.4.6
+  - comm=0.1.2
+  - cryptography=39.0.1
+  - cuda-cudart=11.7.99
+  - cuda-cupti=11.7.101
+  - cuda-libraries=11.7.1
+  - cuda-nvrtc=11.7.99
+  - cuda-nvtx=11.7.91
+  - cuda-runtime=11.7.1
+  - curl=7.88.1
+  - dbus=1.13.18
+  - debugpy=1.5.1
+  - decorator=5.1.1
+  - docutils=0.18.1
+  - executing=0.8.3
+  - expat=2.4.9
+  - ffmpeg=4.3
+  - fontconfig=2.14.1
+  - freemol=1.158
+  - freetype=2.12.1
+  - giflib=5.2.1
+  - glew=2.0.0
+  - glib=2.69.1
+  - gmp=6.2.1
+  - gnutls=3.6.13
+  - gst-plugins-base=1.14.1
+  - gstreamer=1.14.1
+  - h5py=3.7.0
+  - hdf4=4.2.13
+  - hdf5=1.10.6
+  - icu=58.2
+  - idna=3.4
+  - imagesize=1.4.1
+  - importlib_metadata=6.0.0
+  - intel-openmp=2023.1.0
+  - ipykernel=6.19.2
+  - ipython=8.12.0
+  - ipywidgets=8.0.7
+  - jedi=0.18.1
+  - jinja2=3.1.2
+  - jpeg=9e
+  - jupyter_client=8.1.0
+  - jupyter_core=5.3.0
+  - jupyterlab_widgets=3.0.8
+  - krb5=1.20.1
+  - lame=3.100
+  - lcms2=2.12
+  - ld_impl_linux-64=2.38
+  - lerc=3.0
+  - libblas=3.9.0
+  - libcblas=3.9.0
+  - libclang=10.0.1
+  - libcublas=11.10.3.66
+  - libcufft=10.7.2.124
+  - libcufile=1.9.1.3
+  - libcurand=10.3.5.147
+  - libcurl=7.88.1
+  - libcusolver=11.4.0.1
+  - libcusparse=11.7.4.91
+  - libdeflate=1.17
+  - libedit=3.1.20221030
+  - libev=4.33
+  - libevent=2.1.12
+  - libffi=3.4.4
+  - libgcc-ng=13.2.0
+  - libgfortran-ng=7.5.0
+  - libgfortran4=7.5.0
+  - libglu=9.0.0
+  - libgomp=13.2.0
+  - libholoplaycore=0.1.0_rc4
+  - libiconv=1.17
+  - liblapack=3.9.0
+  - libllvm10=10.0.1
+  - libnetcdf=4.8.1
+  - libnghttp2=1.52.0
+  - libnpp=11.7.4.75
+  - libnvjpeg=11.8.0.2
+  - libopenblas=0.3.18
+  - libpng=1.6.39
+  - libpq=12.15
+  - libsodium=1.0.18
+  - libssh2=1.10.0
+  - libstdcxx-ng=11.2.0
+  - libtiff=4.5.0
+  - libuuid=1.41.5
+  - libwebp=1.2.4
+  - libwebp-base=1.2.4
+  - libxcb=1.15
+  - libxkbcommon=1.0.1
+  - libxml2=2.9.14
+  - libxslt=1.1.35
+  - libzip=1.8.0
+  - lz4-c=1.9.4
+  - matplotlib-inline=0.1.6
+  - mengine=1
+  - mkl=2023.1.0
+  - mkl-service=2.4.0
+  - mkl_fft=1.3.6
+  - mkl_random=1.2.2
+  - mpeg_encode=1
+  - mtz2ccp4_px=1.0
+  - ncurses=6.4
+  - nest-asyncio=1.5.6
+  - nettle=3.6
+  - nspr=4.35
+  - nss=3.89.1
+  - openbabel=3.1.1
+  - openh264=2.1.1
+  - openssl=3.3.0
+  - packaging=23.0
+  - pandas=1.4.2
+  - parso=0.8.3
+  - pcre=8.45
+  - pdb2pqr=2.1.2+pymol
+  - pexpect=4.8.0
+  - pickleshare=0.7.5
+  - pillow=9.4.0
+  - pixman=0.40.0
+  - platformdirs=2.5.2
+  - ply=3.11
+  - pmw=2.0.1+3
+  - prompt-toolkit=3.0.36
+  - prompt_toolkit=3.0.36
+  - ptyprocess=0.7.0
+  - pure_eval=0.2.2
+  - pycairo=1.21.0
+  - pycparser=2.21
+  - pygments=2.15.1
+  - pymol=2.4.1
+  - pyopenssl=23.0.0
+  - pyqt=5.15.7
+  - pyqt5-sip=12.11.0
+  - pysocks=1.7.1
+  - python=3.8.12
+  - python-dateutil=2.8.2
+  - python-lmdb=1.3.0
+  - python_abi=3.8
+  - pytorch=1.13.0
+  - pytorch-cluster=1.6.1
+  - pytorch-cuda=11.7
+  - pytorch-mutex=1.0
+  - pytorch-scatter=2.1.1
+  - pytorch-sparse=0.6.17
+  - pytorch-spline-conv=1.2.2
+  - pytz=2023.3.post1
+  - pyzmq=25.1.0
+  - qt-main=5.15.2
+  - qt-webengine=5.15.9
+  - qtwebkit=5.212
+  - rdkit=2019.09.3
+  - readline=8.2
+  - rigimol=1.3
+  - setuptools=67.8.0
+  - sip=6.6.2
+  - six=1.16.0
+  - snowballstemmer=2.2.0
+  - sphinx=5.0.2
+  - sphinx_rtd_theme=1.1.1
+  - sphinxcontrib-applehelp=1.0.2
+  - sphinxcontrib-devhelp=1.0.2
+  - sphinxcontrib-htmlhelp=2.0.0
+  - sphinxcontrib-jsmath=1.0.1
+  - sphinxcontrib-qthelp=1.0.3
+  - sphinxcontrib-serializinghtml=1.1.5
+  - sqlite=3.41.2
+  - stack_data=0.2.0
+  - tbb=2021.8.0
+  - tk=8.6.12
+  - toml=0.10.2
+  - torchaudio=0.13.0
+  - torchvision=0.14.0
+  - tornado=6.2
+  - traitlets=5.7.1
+  - typing_extensions=4.6.3
+  - urllib3=1.26.16
+  - wcwidth=0.2.5
+  - wheel=0.38.4
+  - widgetsnbextension=4.0.8
+  - xorg-kbproto=1.0.7
+  - xorg-libx11=1.7.2
+  - xorg-libxext=1.3.4
+  - xorg-xextproto=7.3.0
+  - xorg-xproto=7.0.31
+  - xz=5.2.10
+  - zeromq=4.3.4
+  - zlib=1.2.13
+  - zstd=1.5.5
+  - pip
+  - pip:
+      - absl-py==1.4.0
+      - anyio==4.0.0
+      - appdirs==1.4.4
+      - argon2-cffi==23.1.0
+      - argon2-cffi-bindings==21.2.0
+      - arrow==1.3.0
+      - async-lru==2.0.4
+      - attrs==23.1.0
+      - beautifulsoup4==4.12.2
+      - bleach==6.1.0
+      - cachetools==5.3.1
+      - click==8.1.7
+      - contourpy==1.1.0
+      - cycler==0.11.0
+      - defusedxml==0.7.1
+      - docker-pycreds==0.4.0
+      - easydict==1.10
+      - et-xmlfile==1.1.0
+      - exceptiongroup==1.1.3
+      - fastjsonschema==2.18.1
+      - fonttools==4.40.0
+      - fqdn==1.5.1
+      - gitdb==4.0.11
+      - gitpython==3.1.40
+      - google-auth==2.21.0
+      - google-auth-oauthlib==1.0.0
+      - grpcio==1.56.0
+      - imageio==2.33.1
+      - importlib-metadata==6.7.0
+      - importlib-resources==5.12.0
+      - ipython-genutils==0.2.0
+      - isoduration==20.11.0
+      - jax==0.4.13
+      - jaxlib==0.4.13
+      - joblib==1.2.0
+      - json5==0.9.14
+      - jsonpointer==2.4
+      - jsonschema==4.19.2
+      - jsonschema-specifications==2023.7.1
+      - jupyter==1.0.0
+      - jupyter-console==6.6.3
+      - jupyter-events==0.8.0
+      - jupyter-lsp==2.2.0
+      - jupyter-server==2.9.1
+      - jupyter-server-terminals==0.4.4
+      - jupyterlab==4.0.7
+      - jupyterlab-pygments==0.2.2
+      - jupyterlab-server==2.25.0
+      - kiwisolver==1.4.4
+      - markdown==3.4.3
+      - markupsafe==2.1.3
+      - matplotlib==3.7.1
+      - meeko==0.4.0
+      - mistune==3.0.2
+      - ml-dtypes==0.2.0
+      - msgpack==1.0.7
+      - nbclient==0.8.0
+      - nbconvert==7.10.0
+      - nbformat==5.9.2
+      - notebook==7.0.6
+      - notebook-shim==0.2.3
+      - numpy==1.23.0
+      - nvidia-cublas-cu11==11.11.3.6
+      - nvidia-cufft-cu11==10.9.0.58
+      - oauthlib==3.2.2
+      - openpyxl==3.1.2
+      - opt-einsum==3.3.0
+      - overrides==7.4.0
+      - pandocfilters==1.5.0
+      - pip==23.3.2
+      - pkgutil-resolve-name==1.3.10
+      - prometheus-client==0.18.0
+      - protobuf==4.23.3
+      - psutil==5.9.5
+      - pyasn1==0.5.0
+      - pyasn1-modules==0.3.0
+      - https://data.pyg.org/whl/torch-1.13.0%2Bcu117/pyg_lib-0.2.0%2Bpt113cu117-cp38-cp38-linux_x86_64.whl
+      - pyparsing==3.1.0
+      - python-json-logger==2.0.7
+      - pyyaml==6.0
+      - qtconsole==5.4.4
+      - qtpy==2.4.1
+      - referencing==0.30.2
+      - requests==2.31.0
+      - requests-oauthlib==1.3.1
+      - rfc3339-validator==0.1.4
+      - rfc3986-validator==0.1.1
+      - rpds-py==0.10.6
+      - rsa==4.9
+      - scikit-learn==1.2.2
+      - scipy==1.10.1
+      - seaborn==0.12.2
+      - send2trash==1.8.2
+      - sentry-sdk==1.39.1
+      - setproctitle==1.3.3
+      - smmap==5.0.1
+      - sniffio==1.3.0
+      - soupsieve==2.5
+      - tensorboard==2.13.0
+      - tensorboard-data-server==0.7.1
+      - terminado==0.17.1
+      - threadpoolctl==3.1.0
+      - tinycss2==1.2.1
+      - tomli==2.0.1
+      - torch-geometric==2.3.1
+      - torchdiffeq==0.2.3
+      - tqdm==4.65.0
+      - types-python-dateutil==2.8.19.14
+      - uri-template==1.3.0
+      - vina==1.2.5
+      - wandb==0.16.1
+      - webcolors==1.13
+      - webencodings==0.5.1
+      - websocket-client==1.6.4
+      - werkzeug==2.3.6
+      - xgboost==1.0.2
+      - zipp==3.15.0
+      - zuko==1.0.1