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environment.yml
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name: vae_py37
channels:
- rdkit
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1
- _openmp_mutex=4.5
- bzip2=1.0.8
- ca-certificates=2023.7.22
- cairo=1.16.0
- certifi=2023.7.22
- 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
- cuda-version=12.0
- expat=2.5.0
- fontconfig=2.14.2
- freetype=2.12.1
- gettext=0.21.1
- glib=2.78.0
- glib-tools=2.78.0
- icu=58.2
- jpeg=9e
- lcms2=2.14
- ld_impl_linux-64=2.40
- lerc=4.0.0
- libblas=3.9.0
- libboost=1.73.0
- libcblas=3.9.0
- libcublas=11.10.3.66
- libcufft=10.7.2.124
- libcufile=1.5.0.59
- libcurand=10.3.1.50
- libcusolver=11.4.0.1
- libcusparse=11.7.4.91
- libdeflate=1.14
- libexpat=2.5.0
- libffi=3.4.2
- libgcc-ng=13.2.0
- libgfortran-ng=13.2.0
- libgfortran5=13.2.0
- libglib=2.78.0
- libgomp=13.2.0
- libiconv=1.17
- liblapack=3.9.0
- libnpp=11.7.4.75
- libnsl=2.0.0
- libnvjpeg=11.8.0.2
- libopenblas=0.3.24
- libpng=1.6.39
- libsqlite=3.43.0
- libstdcxx-ng=13.2.0
- libtiff=4.4.0
- libuuid=2.38.1
- libwebp-base=1.3.1
- libxcb=1.13
- libzlib=1.2.13
- ncurses=6.4
- numpy=1.21.6
- openjpeg=2.5.0
- openssl=3.1.2
- pandas=1.3.5
- pcre2=10.40
- pillow=9.2.0
- pip=23.2.1
- pixman=0.38.0
- pthread-stubs=0.4
- py-boost=1.73.0
- python=3.7.12
- python-dateutil=2.8.2
- python_abi=3.7
- pytorch-cuda=11.7
- pytz=2023.3.post1
- rdkit=2020.09.1.0
- readline=8.2
- setuptools=59.8.0
- six=1.16.0
- sqlite=3.43.0
- tk=8.6.12
- wheel=0.41.2
- xorg-kbproto=1.0.7
- xorg-libice=1.1.1
- xorg-libsm=1.2.4
- xorg-libx11=1.8.4
- xorg-libxau=1.0.11
- xorg-libxdmcp=1.1.3
- xorg-libxext=1.3.4
- xorg-libxrender=0.9.10
- xorg-renderproto=0.11.1
- xorg-xextproto=7.3.0
- xorg-xproto=7.0.31
- xz=5.2.6
- zlib=1.2.13
- zstd=1.5.5
- pip:
- cycler==0.11.0
- fcd-torch==1.0.7
- fonttools==4.38.0
- joblib==1.3.2
- kiwisolver==1.4.5
- matplotlib==3.5.3
- molsets==0.3.1
- networkx==2.6.3
- nvidia-cublas-cu11==11.10.3.66
- nvidia-cuda-nvrtc-cu11==11.7.99
- nvidia-cuda-runtime-cu11==11.7.99
- nvidia-cudnn-cu11==8.5.0.96
- pomegranate==0.12.0
- pyparsing==3.1.1
- scikit-learn==1.0.2
- scipy==1.7.3
- seaborn==0.12.2
- threadpoolctl==3.1.0
- torch==1.13.1
- tqdm==4.66.1
- typing-extensions==4.7.1
prefix: vae_py37