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environments.yml
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name: featdock
channels:
- pytorch
- salilab
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- asttokens=2.4.1=pyhd8ed1ab_0
- atk-1.0=2.36.0=ha1a6a79_0
- backcall=0.2.0=pyh9f0ad1d_0
- blas=1.0=mkl
- blosc=1.21.5=hc2324a3_1
- boost-cpp=1.85.0=h44aadfe_1
- brotli-python=1.0.9=py38h6a678d5_8
- bzip2=1.0.8=h5eee18b_6
- c-ares=1.28.1=hd590300_0
- ca-certificates=2024.3.11=h06a4308_0
- cairo=1.16.0=hb05425b_5
- certifi=2024.2.2=pyhd8ed1ab_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- comm=0.2.2=pyhd8ed1ab_0
- cuda-cudart=11.7.99=0
- cuda-cupti=11.7.101=0
- cuda-libraries=11.7.1=0
- cuda-nvrtc=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-runtime=11.7.1=0
- dbus=1.13.18=hb2f20db_0
- debugpy=1.8.1=py38h17151c0_0
- decorator=5.1.1=pyhd8ed1ab_0
- dssp=3.0.0=h3fd9d12_4
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.6.2=h59595ed_0
- ffmpeg=4.3=hf484d3e_0
- filelock=3.13.1=py38h06a4308_0
- font-ttf-dejavu-sans-mono=2.37=hd3eb1b0_0
- font-ttf-inconsolata=2.001=hcb22688_0
- font-ttf-source-code-pro=2.030=hd3eb1b0_0
- font-ttf-ubuntu=0.83=h8b1ccd4_0
- fontconfig=2.14.2=h14ed4e7_0
- fonts-anaconda=1=h8fa9717_0
- fonts-conda-ecosystem=1=hd3eb1b0_0
- freetype=2.12.1=h4a9f257_0
- fribidi=1.0.10=h7b6447c_0
- gdk-pixbuf=2.42.10=h5eee18b_0
- gettext=0.22.5=h59595ed_2
- gettext-tools=0.22.5=h59595ed_2
- giflib=5.2.1=h5eee18b_3
- glew=2.1.0=h9c3ff4c_2
- glib=2.80.2=hf974151_0
- glib-tools=2.80.2=hb6ce0ca_0
- glm=0.9.9.8=h00ab1b0_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py38heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- gobject-introspection=1.78.1=py38hd56c82f_0
- graphite2=1.3.14=h295c915_1
- graphviz=2.50.0=h1b29801_1
- gst-plugins-base=1.14.1=h6a678d5_1
- gstreamer=1.14.1=h5eee18b_1
- gtk2=2.24.33=h73c1081_2
- gts=0.7.6=hb67d8dd_3
- harfbuzz=8.2.1=h3d44ed6_0
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.14.3=nompi_h4f84152_101
- icu=73.2=h59595ed_0
- idna=3.7=py38h06a4308_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- intel-openmp=2023.1.0=hdb19cb5_46306
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.12.2=pyh41d4057_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.3=py38h06a4308_0
- jpeg=9e=h5eee18b_1
- jupyter_client=8.6.2=pyhd8ed1ab_0
- jupyter_core=5.7.2=py38h578d9bd_0
- keyutils=1.6.1=h166bdaf_0
- krb5=1.20.1=h81ceb04_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libaec=1.1.3=h59595ed_0
- libasprintf=0.22.5=h661eb56_2
- libasprintf-devel=0.22.5=h661eb56_2
- libblas=3.9.0=1_h86c2bf4_netlib
- libboost=1.85.0=hba137d9_1
- libboost-devel=1.85.0=h00ab1b0_1
- libboost-headers=1.85.0=ha770c72_1
- libcblas=3.9.0=5_h92ddd45_netlib
- libclang=14.0.6=default_h7634d5b_1
- libclang13=14.0.6=default_h9986a30_1
- libcublas=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.9.1.3=0
- libcups=2.3.3=h36d4200_3
- libcurand=10.3.5.147=0
- libcurl=8.7.1=h251f7ec_0
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.17=h5eee18b_1
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libexpat=2.6.2=h59595ed_0
- libffi=3.4.4=h6a678d5_1
- libgcc-ng=13.2.0=h77fa898_7
- libgd=2.3.3=h695aa2c_1
- libgettextpo=0.22.5=h59595ed_2
- libgettextpo-devel=0.22.5=h59595ed_2
- libgfortran-ng=13.2.0=h69a702a_7
- libgfortran5=13.2.0=hca663fb_7
- libglib=2.80.2=hf974151_0
- libglu=9.0.0=hac7e632_1003
- libgomp=13.2.0=h77fa898_7
- libiconv=1.17=hd590300_2
- libidn2=2.3.4=h5eee18b_0
- libjpeg-turbo=2.0.0=h9bf148f_0
- liblapack=3.9.0=5_h92ddd45_netlib
- libllvm14=14.0.6=hcd5def8_4
- libnetcdf=4.9.2=nompi_h9612171_113
- libnghttp2=1.58.0=h47da74e_1
- libnpp=11.7.4.75=0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.43=h2797004_0
- libpq=12.17=hdbd6064_0
- librsvg=2.56.3=h98fae49_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.11.0=h0841786_0
- libstdcxx-ng=13.2.0=hc0a3c3a_7
- libtasn1=4.19.0=h5eee18b_0
- libtiff=4.5.1=h6a678d5_0
- libtool=2.4.6=h6a678d5_1009
- libunistring=0.9.10=h27cfd23_0
- libuuid=2.38.1=h0b41bf4_0
- libwebp=1.3.2=h11a3e52_0
- libwebp-base=1.3.2=h5eee18b_0
- libxcb=1.15=h0b41bf4_0
- libxkbcommon=1.7.0=h662e7e4_0
- libxml2=2.12.7=hc051c1a_0
- libzip=1.10.1=h2629f0a_3
- libzlib=1.2.13=hd590300_5
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_1
- markupsafe=2.1.3=py38h5eee18b_0
- matplotlib-inline=0.1.7=pyhd8ed1ab_0
- mkl=2023.1.0=h213fc3f_46344
- mkl-service=2.4.0=py38h5eee18b_1
- mkl_fft=1.3.8=py38h5eee18b_0
- mkl_random=1.2.4=py38hdb19cb5_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.3.0=py38h06a4308_0
- mysql=5.7.20=hf484d3e_1001
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.7.3=hbbd107a_1
- networkx=3.1=py38h06a4308_0
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- nspr=4.35=h6a678d5_0
- nss=3.89.1=h6a678d5_0
- numpy=1.24.3=py38hf6e8229_1
- numpy-base=1.24.3=py38h060ed82_1
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openssl=3.3.0=h4ab18f5_3
- packaging=24.0=pyhd8ed1ab_0
- pango=1.50.14=ha41ecd1_2
- parso=0.8.4=pyhd8ed1ab_0
- pcre2=10.43=hcad00b1_0
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=10.3.0=py38h5eee18b_0
- pip=24.0=py38h06a4308_0
- pixman=0.40.0=h7f8727e_1
- platformdirs=4.2.2=pyhd8ed1ab_0
- pmw=2.0.1=py38h578d9bd_1008
- poppler=22.12.0=h9614445_3
- poppler-data=0.4.11=h06a4308_1
- prompt-toolkit=3.0.42=pyha770c72_0
- prompt_toolkit=3.0.42=hd8ed1ab_0
- psutil=5.9.8=py38h01eb140_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pygments=2.18.0=pyhd8ed1ab_0
- pygraphviz=1.9=py38h5eee18b_1
- pymol-open-source=3.0.0=py38hfaa11ac_7
- pyqt=5.15.4=py38hfa26641_0
- pyqt5-sip=12.9.0=py38hfa26641_0
- pysocks=1.7.1=py38h06a4308_0
- python=3.8.19=h955ad1f_0
- python_abi=3.8=2_cp38
- pytorch=2.3.0=py3.8_cpu_0
- pytorch-cuda=11.7=h778d358_5
- pytorch-mutex=1.0=cpu
- pyyaml=6.0.1=py38h5eee18b_0
- pyzmq=26.0.3=py38ha44f8e3_0
- qt-main=5.15.2=h53bd1ea_10
- readline=8.2=h5eee18b_0
- requests=2.31.0=py38h06a4308_1
- scipy=1.8.0=py38h56a6a73_1
- setuptools=69.5.1=py38h06a4308_0
- sip=6.5.1=py38h709712a_2
- six=1.16.0=pyh6c4a22f_0
- snappy=1.2.0=hdb0a2a9_1
- sqlite=3.45.3=h5eee18b_0
- stack_data=0.6.2=pyhd8ed1ab_0
- sympy=1.12=py38h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- tk=8.6.14=h39e8969_0
- toml=0.10.2=pyhd8ed1ab_0
- torchaudio=2.3.0=py38_cpu
- torchvision=0.18.0=py38_cpu
- tornado=6.4=py38h01eb140_0
- traitlets=5.14.3=pyhd8ed1ab_0
- typing_extensions=4.11.0=py38h06a4308_0
- urllib3=2.2.1=py38h06a4308_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- wheel=0.43.0=py38h06a4308_0
- xkeyboard-config=2.41=hd590300_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libx11=1.8.9=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.4.6=h5eee18b_1
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.5=h59595ed_1
- zlib=1.2.13=hd590300_5
- zstd=1.5.6=ha6fb4c9_0
- pip:
- contourpy==1.1.1
- cycler==0.12.1
- fonttools==4.52.1
- importlib-resources==6.4.0
- joblib==1.4.2
- kiwisolver==1.4.5
- matplotlib==3.7.5
- pandas==2.0.3
- pyparsing==3.1.2
- python-dateutil==2.9.0.post0
- pytz==2024.1
- rdkit==2022.9.5
- scikit-learn==1.0.2
- threadpoolctl==3.5.0
- tqdm==4.66.4
- tzdata==2024.1
- zipp==3.19.0