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irdiff.yml
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irdiff.yml
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name: irdiff
channels:
- pytorch
- pyg
- conda-forge
- defaults
dependencies:
- _ipython_minor_entry_point=8.7.0=h3b92ee0_0
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=1.1.0=pyhd8ed1ab_0
- aiohttp=3.8.1=py38h0a891b7_1
- aiosignal=1.2.0=pyhd8ed1ab_0
- alabaster=0.7.12=py_0
- asttokens=2.0.5=pyhd3eb1b0_0
- astunparse=1.6.3=pyhd8ed1ab_0
- async-timeout=4.0.2=pyhd8ed1ab_0
- attrs=21.4.0=pyhd8ed1ab_0
- babel=2.11.0=py38h06a4308_0
- backcall=0.2.0=pyhd3eb1b0_0
- biopython=1.79=py38h497a2fe_1
- blas=1.0=mkl
- blinker=1.4=py_1
- blosc=1.21.1=hd32f23e_0
- boost=1.74.0=py38h2b96118_5
- boost-cpp=1.74.0=h9359b55_0
- bottleneck=1.3.4=py38hce1f21e_0
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- brotlipy=0.7.0=py38h27cfd23_1003
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.12.7=ha878542_0
- cachetools=5.0.0=pyhd8ed1ab_0
- cairo=1.16.0=h3fc0475_1005
- certifi=2022.12.7=pyhd8ed1ab_0
- cffi=1.15.0=py38hd667e15_1
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.1.3=py38h578d9bd_0
- colorama=0.4.6=pyhd8ed1ab_0
- cryptography=37.0.1=py38h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd8ed1ab_0
- debugpy=1.6.0=py38hfa26641_0
- decorator=5.1.1=pyhd3eb1b0_0
- docutils=0.17.1=py38h578d9bd_3
- easydict=1.9=py_0
- entrypoints=0.4=py38h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- expat=2.4.8=h27087fc_0
- fontconfig=2.14.0=h8e229c2_0
- fonttools=4.33.3=py38h0a891b7_0
- freetype=2.10.4=h0708190_1
- frozenlist=1.3.0=py38h0a891b7_1
- gettext=0.21.1=h27087fc_0
- glib=2.72.1=h6239696_0
- glib-tools=2.72.1=h6239696_0
- google-auth=2.8.0=pyh6c4a22f_0
- google-auth-oauthlib=0.4.6=pyhd8ed1ab_0
- greenlet=1.1.2=py38hfa26641_2
- grpcio=1.46.3=py38h2e9ca35_0
- hdf5=1.10.6=nompi_h3c11f04_101
- icu=67.1=he1b5a44_0
- idna=3.3=pyhd3eb1b0_0
- imagesize=1.4.1=pyhd8ed1ab_0
- importlib-metadata=4.11.4=py38h578d9bd_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.9.1=py38h06a4308_0
- ipython=8.7.0=py38h06a4308_0
- jedi=0.18.1=py38h06a4308_1
- jinja2=3.0.3=pyhd3eb1b0_0
- joblib=1.1.0=pyhd3eb1b0_0
- jpeg=9e=h166bdaf_1
- jupyter_client=7.3.4=py38h06a4308_0
- jupyter_core=4.10.0=py38h06a4308_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.2=py38h295c915_0
- krb5=1.19.3=h08a2579_0
- ld_impl_linux-64=2.38=h1181459_1
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcurl=7.85.0=h2283fc2_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libglib=2.72.1=h2d90d5f_0
- libiconv=1.16=h516909a_0
- libnghttp2=1.47.0=hff17c54_1
- libnsl=2.0.0=h7f98852_0
- libpng=1.6.37=h21135ba_2
- libprotobuf=3.15.8=h780b84a_1
- libsodium=1.0.18=h7b6447c_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.0.10=hc3755c2_1005
- libuuid=2.32.1=h7f98852_1000
- libuv=1.43.0=h7f98852_0
- libxcb=1.13=h7f98852_1004
- libxml2=2.9.10=h68273f3_2
- libzlib=1.2.12=h166bdaf_1
- llvm-openmp=14.0.4=he0ac6c6_0
- lz4-c=1.9.3=h9c3ff4c_1
- lzo=2.10=h516909a_1000
- markdown=3.3.7=pyhd8ed1ab_0
- markupsafe=2.1.1=py38h7f8727e_0
- matplotlib-base=3.5.2=py38h826bfd8_0
- matplotlib-inline=0.1.6=py38h06a4308_0
- mdtraj=1.9.7=py38h0f83e44_1
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py38h7f8727e_0
- mkl_fft=1.3.1=py38hd3c417c_0
- mkl_random=1.2.2=py38h51133e4_0
- mock=4.0.3=pyhd8ed1ab_4
- multidict=6.0.2=py38h0a891b7_1
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h7f8727e_2
- nest-asyncio=1.5.5=py38h06a4308_0
- networkx=2.7.1=pyhd3eb1b0_0
- numexpr=2.8.1=py38h807cd23_2
- numpy=1.22.3=py38he7a7128_0
- numpy-base=1.22.3=py38hf524024_0
- oauthlib=3.2.0=pyhd8ed1ab_0
- olefile=0.46=pyh9f0ad1d_1
- openbabel=3.1.1=py38hf4b5c11_1
- openssl=3.1.0=hd590300_2
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.4.2=py38h295c915_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h9c3ff4c_0
- pcre2=10.40=hc3806b6_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=6.2.1=py38h6b7be26_0
- pip=21.2.4=py38h06a4308_0
- pixman=0.38.0=h516909a_1003
- prompt-toolkit=3.0.36=py38h06a4308_0
- protobuf=3.15.8=py38h709712a_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pure_eval=0.2.2=pyhd3eb1b0_0
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.21.0=py38h9c00e7a_1
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.0.4=py38_torch_1.10.0_cu113
- pygments=2.15.1=pyhd8ed1ab_0
- pyjwt=2.4.0=py38h06a4308_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.4=pyhd3eb1b0_0
- pysocks=1.7.1=py38h06a4308_0
- pytables=3.6.1=py38hc386592_3
- python=3.8.13=ha86cf86_0_cpython
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-lmdb=1.4.1=py38h8dc9893_0
- python-louvain=0.15=pyhd3eb1b0_0
- python_abi=3.8=2_cp38
- pytorch=1.10.1=py3.8_cuda11.3_cudnn8.2.0_0
- pytorch-cluster=1.6.0=py38_torch_1.10.0_cu113
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.0.9=py38_torch_1.10.0_cu113
- pytorch-sparse=0.6.13=py38_torch_1.10.0_cu113
- pytorch-spline-conv=1.2.1=py38_torch_1.10.0_cu113
- pytz=2022.1=py38h06a4308_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=6.0=py38h0a891b7_5
- pyzmq=23.2.0=py38h6a678d5_0
- rdkit=2022.03.5=py38ha829ea6_0
- readline=8.1.2=h7f8727e_1
- reportlab=3.5.68=py38hadf75a6_1
- requests=2.27.1=pyhd3eb1b0_0
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rsa=4.8=pyhd8ed1ab_0
- scikit-learn=1.0.2=py38h51133e4_1
- scipy=1.7.3=py38hc147768_0
- setuptools=66.0.0=py38h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- snappy=1.1.9=hbd366e4_1
- snowballstemmer=2.2.0=pyhd8ed1ab_0
- sphinx=5.3.0=pyhd8ed1ab_0
- sphinx_rtd_theme=1.1.1=pyhd8ed1ab_0
- sphinxcontrib-applehelp=1.0.2=py_0
- sphinxcontrib-devhelp=1.0.2=py_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd8ed1ab_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.3=py_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_2
- sqlalchemy=1.4.13=py38h497a2fe_0
- sqlite=3.38.5=hc218d9a_0
- stack_data=0.2.0=pyhd3eb1b0_0
- swig=4.1.1=h5d7ef5f_0
- tensorboard=2.9.1=pyhd8ed1ab_0
- tensorboard-data-server=0.6.1=py38h80a4ca7_4
- tensorboard-plugin-wit=1.8.1=pyhd8ed1ab_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.1=py38h27cfd23_0
- tqdm=4.64.0=py38h06a4308_0
- traitlets=5.7.1=py38h06a4308_0
- typing-extensions=4.2.0=hd8ed1ab_1
- typing_extensions=4.2.0=pyha770c72_1
- unicodedata2=14.0.0=py38h0a891b7_1
- urllib3=1.26.15=py38h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- werkzeug=2.1.2=pyhd8ed1ab_1
- wheel=0.37.1=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.5=h7f8727e_1
- yacs=0.1.6=pyhd3eb1b0_1
- yaml=0.2.5=h7b6447c_0
- yarl=1.7.2=py38h0a891b7_2
- zeromq=4.3.4=h2531618_0
- zipp=3.8.0=pyhd8ed1ab_0
- zlib=1.2.12=h166bdaf_1
- zstd=1.4.9=ha95c52a_0
- pip:
- autodocktools-py3==0+unknown
- meeko==0.1.dev3
- mmcif-pdbx==2.0.1
- pdb2pqr==3.6.1
- propka==3.5.0
- vina==1.2.2
prefix: /opt/conda/envs/avina