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MoleRec.yml
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MoleRec.yml
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name: MoleRec
channels:
- pyg
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- appdirs=1.4.4=pyh9f0ad1d_0
- blas=1.0=mkl
- boost=1.74.0=py38h2b96118_5
- boost-cpp=1.74.0=h9359b55_0
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py38h0a891b7_1005
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2023.01.10=h06a4308_0
- cairo=1.16.0=h3fc0475_1005
- certifi=2022.12.7=py38h06a4308_0
- cffi=1.15.1=py38h4a40e3a_3
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.0.7=py38hfbd4bf9_0
- cryptography=38.0.4=py38h2b5fc30_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.11.0=pyhd8ed1ab_0
- dill=0.3.6=py38h06a4308_0
- expat=2.5.0=h27087fc_0
- ffmpeg=4.3=hf484d3e_0
- fftw=3.3.10=nompi_hf0379b8_106
- flit-core=3.6.0=pyhd3eb1b0_0
- fontconfig=2.14.2=h14ed4e7_0
- fonttools=4.38.0=py38h0a891b7_1
- freetype=2.12.1=h4a9f257_0
- giflib=5.2.1=h5eee18b_1
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- googledrivedownloader=0.4=pyhd3deb0d_1
- greenlet=2.0.2=py38h8dc9893_0
- icu=67.1=he1b5a44_0
- idna=3.4=pyhd8ed1ab_0
- intel-openmp=2021.4.0=h06a4308_3561
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9b=h024ee3a_2
- kiwisolver=1.4.4=py38h43d8883_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libffi=3.4.2=h6a678d5_6
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.2=h7f8727e_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.1.0=h2733197_1
- libunistring=0.9.10=h27cfd23_0
- libuuid=2.32.1=h7f98852_1000
- libuv=1.40.0=h7b6447c_0
- libwebp=1.2.0=h89dd481_0
- libxcb=1.13=h7f98852_1004
- libzlib=1.2.13=h166bdaf_4
- littleutils=0.2.2=py_0
- llvm-openmp=15.0.7=h0cdce71_0
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.2=py38h1de0b5d_0
- matplotlib-base=3.6.3=py38hd6c3c57_0
- 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
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4=h6a678d5_0
- nettle=3.7.3=hbbd107a_1
- networkx=3.0=pyhd8ed1ab_0
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- numpy=1.23.5=py38h14f4228_0
- numpy-base=1.23.5=py38h31eccc5_0
- ogb=1.3.5=pyhd8ed1ab_0
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1s=h7f8727e_0
- outdated=0.2.2=pyhd8ed1ab_0
- packaging=23.0=pyhd8ed1ab_0
- pandas=1.5.3=py38hdc8b05c_0
- pcre=8.45=h9c3ff4c_0
- pillow=9.3.0=py38hace64e9_1
- pip=22.3.1=py38h06a4308_0
- pixman=0.38.0=h516909a_1003
- pooch=1.6.0=pyhd8ed1ab_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.23.0=py38h190342e_0
- pycparser=2.21=pyhd8ed1ab_0
- pyg=2.0.3=py38_torch_1.9.0_cu102
- pyopenssl=23.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.8.16=h7a1cb2a_2
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-louvain=0.16=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pytorch=1.9.0=py3.8_cuda10.2_cudnn7.6.5_0
- pytorch-cluster=1.5.9=py38_torch_1.9.0_cu102
- pytorch-scatter=2.0.9=py38_torch_1.9.0_cu102
- pytorch-sparse=0.6.12=py38_torch_1.9.0_cu102
- pytorch-spline-conv=1.2.1=py38_torch_1.9.0_cu102
- pytz=2022.7.1=pyhd8ed1ab_0
- pyyaml=6.0=py38h0a891b7_5
- rdkit=2022.09.1=py38h28c1a8d_0
- readline=8.2=h5eee18b_0
- reportlab=3.6.12=py38h8786f81_2
- requests=2.28.2=pyhd8ed1ab_0
- scikit-learn=1.2.0=py38h6a678d5_0
- scipy=1.10.0=py38h14f4228_0
- setuptools=65.6.3=py38h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlalchemy=1.4.46=py38h1de0b5d_0
- sqlite=3.40.1=h5082296_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.9.0=py38
- torchvision=0.10.0=py38_cu102
- tqdm=4.64.1=pyhd8ed1ab_0
- typing_extensions=4.4.0=py38h06a4308_0
- unicodedata2=15.0.0=py38h0a891b7_0
- urllib3=1.26.14=pyhd8ed1ab_0
- 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=5.2.10=h5eee18b_1
- yacs=0.1.8=pyhd8ed1ab_0
- yaml=0.2.5=h7f98852_2
- zlib=1.2.13=h166bdaf_4
- zstd=1.4.9=haebb681_0