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env.yml
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env.yml
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name: confgf
channels:
- rdkit
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.5.30=ha878542_0
- cairo=1.16.0=hf32fb01_1
- certifi=2021.5.30=py37h89c1867_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.10.0=py37_0
- dbus=1.13.18=hb2f20db_0
- decorator=5.0.9=pyhd3eb1b0_0
- easydict=1.9=py_0
- expat=2.4.1=h2531618_2
- fontconfig=2.13.1=h6c09931_0
- freetype=2.10.4=h5ab3b9f_0
- glib=2.68.2=h36276a3_0
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- icu=58.2=he6710b0_3
- intel-openmp=2021.2.0=h06a4308_610
- ipython=7.22.0=py37hb070fc8_0
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- jedi=0.17.0=py37_0
- joblib=1.0.1=pyhd3eb1b0_0
- jpeg=9b=h024ee3a_2
- kiwisolver=1.3.1=py37h2531618_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libboost=1.67.0=h46d08c1_4
- libffi=3.3=he6710b0_2
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran-ng=7.3.0=hdf63c60_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h1bed415_2
- libuv=1.40.0=h7b6447c_0
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- lz4-c=1.9.3=h2531618_0
- matplotlib=3.3.4=py37h06a4308_0
- matplotlib-base=3.3.4=py37h62a2d02_0
- mkl=2021.2.0=h06a4308_296
- mkl-service=2.3.0=py37h27cfd23_1
- mkl_fft=1.3.0=py37h42c9631_2
- mkl_random=1.2.1=py37ha9443f7_2
- ncurses=6.2=he6710b0_1
- networkx=2.5=py_0
- ninja=1.10.2=hff7bd54_1
- numpy=1.20.2=py37h2d18471_0
- numpy-base=1.20.2=py37hfae3a4d_0
- olefile=0.46=py37_0
- openssl=1.1.1k=h27cfd23_0
- pandas=1.2.4=py37h2531618_0
- parso=0.8.2=pyhd3eb1b0_0
- pcre=8.44=he6710b0_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.2.0=py37he98fc37_0
- pip=21.1.1=py37h06a4308_0
- pixman=0.40.0=h7b6447c_0
- prompt-toolkit=3.0.17=pyh06a4308_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- py-boost=1.67.0=py37h04863e7_4
- pygments=2.9.0=pyhd3eb1b0_0
- pyparsing=2.4.7=pyhd3eb1b0_0
- pyqt=5.9.2=py37h05f1152_2
- python=3.7.10=hdb3f193_0
- python-dateutil=2.8.1=pyhd3eb1b0_0
- python_abi=3.7=1_cp37m
- pytorch=1.7.0=py3.7_cuda10.2.89_cudnn7.6.5_0
- pytz=2021.1=pyhd3eb1b0_0
- qt=5.9.7=h5867ecd_1
- rdkit=2020.03.2.0=py37hc20afe1_1
- readline=8.1=h27cfd23_0
- scikit-learn=0.24.2=py37ha9443f7_0
- scipy=1.6.2=py37had2a1c9_1
- setuptools=52.0.0=py37h06a4308_0
- sip=4.19.8=py37hf484d3e_0
- six=1.15.0=py37h06a4308_0
- sqlite=3.35.4=hdfb4753_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hbc83047_0
- torchaudio=0.7.0=py37
- torchvision=0.8.1=py37_cu102
- tornado=6.1=py37h27cfd23_0
- tqdm=4.59.0=pyhd3eb1b0_1
- traitlets=5.0.5=pyhd3eb1b0_0
- typing_extensions=3.7.4.3=pyha847dfd_0
- wcwidth=0.2.5=py_0
- wheel=0.36.2=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=haebb681_0
- pip:
- -f https://pytorch-geometric.com/whl/torch-1.7.0+cu102.html
- ase==3.21.1
- cached-property==1.5.2
- chardet==4.0.0
- dataclasses==0.6
- future==0.18.2
- googledrivedownloader==0.4
- h5py==3.1.0
- idna==2.10
- isodate==0.6.0
- jinja2==3.0.1
- llvmlite==0.36.0
- markupsafe==2.0.1
- numba==0.53.1
- python-louvain==0.13
- pyyaml==5.3.1
- rdflib==5.0.0
- requests==2.25.1
- torch-cluster
- torch-geometric==1.6.3
- torch-scatter
- torch-sparse
- torch-spline-conv
- urllib3==1.26.5