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ab_env.yaml
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ab_env.yaml
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name: ab_env
channels:
- https://conda.rosettacommons.org
- pyg
- pytorch
- bioconda
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1
- _openmp_mutex=4.5
- abnumber=0.3.2
- abseil-cpp=20211102.0
- absl-py=1.4.0
- aiofiles=22.1.0
- aiohttp=3.8.5
- aiosignal=1.3.1
- aiosqlite=0.18.0
- anarci=2020.04.23
- anyio=3.5.0
- appdirs=1.4.4
- argon2-cffi=21.3.0
- argon2-cffi-bindings=21.2.0
- asttokens=2.0.5
- async-timeout=4.0.2
- attrs=22.1.0
- babel=2.11.0
- backcall=0.2.0
- beautifulsoup4=4.12.2
- biopython=1.81
- biotite=0.35.0
- blas=1.0
- bleach=4.1.0
- blinker=1.6.2
- blosc=1.21.3
- bokeh=2.4.3
- bottleneck=1.3.5
- brotli=1.0.9
- brotli-bin=1.0.9
- brotlipy=0.7.0
- bzip2=1.0.8
- c-ares=1.19.1
- ca-certificates=2023.7.22
- cached-property=1.5.2
- cached_property=1.5.2
- cachetools=5.3.1
- certifi=2023.7.22
- cffi=1.15.1
- cftime=1.6.2
- charset-normalizer=2.0.4
- click=8.0.4
- cloudpickle=2.2.1
- comm=0.1.2
- contourpy=1.0.5
- cryptography=41.0.2
- cudatoolkit=11.3.1
- curl=8.1.1
- cycler=0.11.0
- cytoolz=0.12.0
- dask=2023.4.1
- dask-core=2023.4.1
- dask-jobqueue=0.7.0
- dbus=1.13.18
- debugpy=1.6.7
- decorator=5.1.1
- defusedxml=0.7.1
- distributed=2023.4.1
- e3nn=0.5.1
- easydict=1.9
- entrypoints=0.4
- executing=0.8.3
- expat=2.4.9
- fasteners=0.17.3
- ffmpeg=4.3
- fontconfig=2.14.1
- fonttools=4.25.0
- freetype=2.12.1
- frozenlist=1.4.0
- fsspec=2023.4.0
- gemmi=0.6.0
- giflib=5.2.1
- glib=2.69.1
- gmp=6.2.1
- gnutls=3.6.15
- google-auth=2.22.0
- google-auth-oauthlib=1.0.0
- gputil=1.4.0
- griddataformats=1.0.1
- grpc-cpp=1.48.2
- grpcio=1.48.2
- gsd=3.1.1
- gst-plugins-base=1.14.1
- gstreamer=1.14.1
- h5py=3.1.0
- hdf4=4.2.13
- hdf5=1.10.6
- heapdict=1.0.1
- hmmer=3.3.2
- hydra=2.5
- icu=58.2
- idna=3.4
- importlib-metadata=6.0.0
- importlib_metadata=6.0.0
- importlib_resources=5.2.0
- intel-openmp=2023.1.0
- ipykernel=6.25.0
- ipython=8.12.0
- ipython_genutils=0.2.0
- ipywidgets=8.0.4
- jedi=0.18.1
- jinja2=3.1.2
- joblib=1.3.0
- jpeg=9e
- json5=0.9.6
- jsonschema=4.17.3
- jupyter=1.0.0
- jupyter_client=7.4.9
- jupyter_console=6.6.3
- jupyter_core=5.3.0
- jupyter_events=0.6.3
- jupyter_server=1.23.4
- jupyter_server_fileid=0.9.0
- jupyter_server_ydoc=0.8.0
- jupyter_ydoc=0.2.4
- jupyterlab=3.6.3
- jupyterlab_pygments=0.1.2
- jupyterlab_server=2.22.0
- jupyterlab_widgets=3.0.5
- kiwisolver=1.4.4
- krb5=1.20.1
- lame=3.100
- lcms2=2.12
- ld_impl_linux-64=2.38
- lerc=3.0
- libbrotlicommon=1.0.9
- libbrotlidec=1.0.9
- libbrotlienc=1.0.9
- libclang=10.0.1
- libcurl=8.1.1
- libdeflate=1.17
- libedit=3.1.20221030
- libev=4.33
- libevent=2.1.12
- libffi=3.4.4
- libgcc-ng=13.1.0
- libgfortran-ng=11.2.0
- libgfortran5=11.2.0
- libiconv=1.16
- libidn2=2.3.4
- libllvm10=10.0.1
- libnetcdf=4.8.1
- libnghttp2=1.52.0
- libpng=1.6.39
- libpq=12.15
- libprotobuf=3.20.3
- libsodium=1.0.18
- libssh2=1.10.0
- libstdcxx-ng=13.1.0
- libtasn1=4.19.0
- libtiff=4.5.0
- libunistring=0.9.10
- 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
- libzlib=1.2.13
- llvm-openmp=14.0.6
- locket=1.0.0
- lz4-c=1.9.4
- markdown=3.4.4
- markupsafe=2.1.1
- matplotlib=3.7.1
- matplotlib-base=3.7.1
- matplotlib-inline=0.1.6
- mdanalysis=2.2.0
- mistune=0.8.4
- mkl=2023.1.0
- mkl-service=2.4.0
- mkl_fft=1.3.6
- mkl_random=1.2.2
- mmtf-python=1.1.3
- mpmath=1.3.0
- mrcfile=1.4.3
- msgpack-python=1.0.3
- multidict=6.0.4
- munkres=1.1.4
- nbclassic=0.5.5
- nbclient=0.5.13
- nbconvert=6.4.4
- nbformat=5.7.0
- ncurses=6.4
- nest-asyncio=1.5.6
- netcdf4=1.6.2
- nettle=3.7.3
- networkx=3.1
- notebook=6.5.4
- notebook-shim=0.2.2
- nspr=4.35
- nss=3.89.1
- numexpr=2.8.4
- numpy=1.24.3
- numpy-base=1.24.3
- oauthlib=3.2.2
- openh264=2.1.1
- openssl=3.0.12
- opt-einsum=3.3.0
- opt_einsum=3.3.0
- opt_einsum_fx=0.1.4
- packaging=23.0
- pandas=1.5.3
- pandocfilters=1.5.0
- parso=0.8.3
- partd=1.2.0
- patsy=0.5.3
- pcre=8.45
- pexpect=4.8.0
- pickleshare=0.7.5
- pillow=9.4.0
- pip=23.2.1
- pkgutil-resolve-name=1.3.10
- platformdirs=2.5.2
- ply=3.11
- pooch=1.4.0
- prometheus_client=0.14.1
- prompt-toolkit=3.0.36
- prompt_toolkit=3.0.36
- protobuf=3.20.3
- psutil=5.9.0
- ptyprocess=0.7.0
- pure_eval=0.2.2
- pyasn1=0.4.8
- pyasn1-modules=0.2.7
- pycparser=2.21
- pyg=2.4.0
- pygments=2.15.1
- pyjwt=2.8.0
- pyopenssl=23.2.0
- pyparsing=3.0.9
- pyqt=5.15.7
- pyqt5-sip=12.11.0
- pyrosetta=2023.31+release.1799523
- pyrsistent=0.18.0
- pysocks=1.7.1
- python=3.8.17
- python-blosc=1.10.6
- python-dateutil=2.8.2
- python-fastjsonschema=2.16.2
- python-json-logger=2.0.7
- python-lmdb=1.4.1
- python_abi=3.8
- pytorch=1.12.1
- pytorch-cluster=1.6.0
- pytorch-mutex=1.0
- pytorch-scatter=2.1.0
- pytz=2022.7
- pyu2f=0.1.5
- pyyaml=6.0
- pyzmq=23.2.0
- qt-main=5.15.2
- qt-webengine=5.15.9
- qtconsole=5.4.2
- qtpy=2.2.0
- qtwebkit=5.212
- re2=2022.04.01
- readline=8.2
- requests=2.31.0
- requests-oauthlib=1.3.1
- rfc3339-validator=0.1.4
- rfc3986-validator=0.1.1
- rsa=4.9
- scikit-learn=1.3.0
- scipy=1.10.1
- seaborn=0.12.2
- seaborn-base=0.12.2
- send2trash=1.8.0
- setuptools=68.0.0
- sip=6.6.2
- six=1.16.0
- sniffio=1.2.0
- sortedcontainers=2.4.0
- soupsieve=2.4
- sqlite=3.41.2
- stack_data=0.2.0
- statsmodels=0.14.0
- sympy=1.12
- tbb=2021.8.0
- tblib=1.7.0
- tensorboard=2.13.0
- tensorboard-data-server=0.7.0
- terminado=0.17.1
- testpath=0.6.0
- threadpoolctl=3.2.0
- tidynamics=1.1.2
- tk=8.6.12
- toml=0.10.2
- tomli=2.0.1
- toolz=0.12.0
- torchaudio=0.12.1
- torchvision=0.13.1
- tornado=6.3.2
- tqdm=4.65.0
- traitlets=5.7.1
- typing-extensions=4.7.1
- typing_extensions=4.7.1
- urllib3=1.26.16
- wcwidth=0.2.5
- webencodings=0.5.1
- websocket-client=0.58.0
- werkzeug=2.3.6
- wheel=0.38.4
- widgetsnbextension=4.0.5
- xz=5.4.2
- y-py=0.5.9
- yaml=0.2.5
- yarl=1.9.2
- ypy-websocket=0.8.2
- zeromq=4.3.4
- zict=2.2.0
- zipp=3.11.0
- zlib=1.2.13
- zstd=1.5.5
- pip:
- prody==2.0+computecanada
- py3dmol==2.0.3
- python-graphviz==0.20.1+computecanada
- sidechainnet==0.7.6
- superpose3d==1.4.1
- torchviz==0.0.2
- zuko==0.3.2