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Create a Conda environment file for easy environment creation

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Yew Mun
2024-05-21 16:26:21 +01:00
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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