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environment.yml
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environment.yml
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name: geogcn
channels:
- deepchem
- pytorch
- omnia
- conda-forge
- mordred-descriptor
- openbabel
- rdkit
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=0_gnu
- attrs=19.3.0=py_0
- backcall=0.1.0=py_0
- bleach=3.1.1=py_0
- boost=1.72.0=py38h9de70de_0
- boost-cpp=1.72.0=h8e57a91_0
- bzip2=1.0.8=h516909a_2
- ca-certificates=2019.11.28=hecc5488_0
- cairo=1.16.0=hfb77d84_1002
- certifi=2019.11.28=py38_0
- cudatoolkit=9.2=0
- dbus=1.13.6=he372182_0
- decorator=4.4.2=py_0
- defusedxml=0.6.0=py_0
- entrypoints=0.3=py38_1000
- expat=2.2.9=he1b5a44_2
- fontconfig=2.13.1=h86ecdb6_1001
- freetype=2.10.0=he983fc9_1
- gettext=0.19.8.1=hc5be6a0_1002
- glib=2.58.3=py38h6f030ca_1002
- gst-plugins-base=1.14.5=h0935bb2_2
- gstreamer=1.14.5=h36ae1b5_2
- icu=64.2=he1b5a44_1
- importlib_metadata=1.5.0=py38_0
- intel-openmp=2020.0=166
- ipykernel=5.1.4=py38h5ca1d4c_0
- ipython=7.13.0=py38h5ca1d4c_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.5.1=py_0
- jedi=0.16.0=py38_0
- jinja2=2.11.1=py_0
- jpeg=9c=h14c3975_1001
- jsonschema=3.2.0=py38_0
- jupyter=1.0.0=py_2
- jupyter_client=6.0.0=py_0
- jupyter_console=6.0.0=py_0
- jupyter_core=4.6.3=py38_0
- ld_impl_linux-64=2.33.1=h53a641e_8
- libblas=3.8.0=14_openblas
- libcblas=3.8.0=14_openblas
- libclang=9.0.1=default_hde54327_0
- libffi=3.2.1=he1b5a44_1006
- libgcc-ng=9.2.0=h24d8f2e_2
- libgfortran-ng=7.3.0=hdf63c60_5
- libgomp=9.2.0=h24d8f2e_2
- libiconv=1.15=h516909a_1005
- liblapack=3.8.0=14_openblas
- libllvm9=9.0.1=hc9558a2_0
- libopenblas=0.3.7=h5ec1e0e_6
- libpng=1.6.37=hed695b0_0
- libsodium=1.0.17=h516909a_0
- libstdcxx-ng=9.2.0=hdf63c60_2
- libtiff=4.1.0=hc3755c2_3
- libuuid=2.32.1=h14c3975_1000
- libxcb=1.13=h14c3975_1002
- libxkbcommon=0.10.0=he1b5a44_0
- libxml2=2.9.10=hee79883_0
- lz4-c=1.8.3=he1b5a44_1001
- markupsafe=1.1.1=py38h516909a_0
- mistune=0.8.4=py38h516909a_1000
- mkl=2020.0=166
- nbconvert=5.6.1=py38_0
- nbformat=5.0.4=py_0
- ncurses=6.1=hf484d3e_1002
- ninja=1.10.0=hc9558a2_0
- notebook=6.0.3=py38_0
- nspr=4.25=he1b5a44_0
- nss=3.47=he751ad9_0
- numpy=1.18.1=py38h95a1406_0
- olefile=0.46=py_0
- openssl=1.1.1d=h516909a_0
- pandas=1.0.1=py38hb3f55d8_0
- pandoc=2.9.2=0
- pandocfilters=1.4.2=py_1
- parso=0.6.1=py_0
- pcre=8.44=he1b5a44_0
- pexpect=4.8.0=py38_0
- pickleshare=0.7.5=py38_1000
- pillow=7.0.0=py38hefe7db6_0
- pip=20.0.2=py_2
- pixman=0.38.0=h516909a_1003
- prometheus_client=0.7.1=py_0
- prompt_toolkit=2.0.10=py_0
- pthread-stubs=0.4=h14c3975_1001
- ptyprocess=0.6.0=py_1001
- pycairo=1.19.1=py38h438ddbb_0
- pygments=2.5.2=py_0
- pyqt=5.12.3=py38hcca6a23_1
- pyrsistent=0.15.7=py38h516909a_0
- python=3.8.2=h9d8adfe_1_cpython
- python-dateutil=2.8.1=py_0
- pytorch=1.4.0=py3.8_cuda9.2.148_cudnn7.6.3_0
- pytz=2019.3=py_0
- pyzmq=19.0.0=py38h1768529_0
- qt=5.12.5=hd8c4c69_1
- qtconsole=4.7.0=py_0
- qtpy=1.9.0=py_0
- rdkit=2019.09.3=py38he9dd633_1
- readline=8.0=hf8c457e_0
- send2trash=1.5.0=py_0
- setuptools=45.2.0=py38_0
- six=1.14.0=py38_0
- sqlite=3.30.1=hcee41ef_0
- terminado=0.8.3=py38_0
- testpath=0.4.4=py_0
- tk=8.6.10=hed695b0_0
- torchvision=0.5.0=py38_cu92
- tornado=6.0.3=py38h516909a_4
- traitlets=4.3.3=py38_0
- wcwidth=0.1.8=py_0
- webencodings=0.5.1=py_1
- wheel=0.34.2=py_1
- widgetsnbextension=3.5.1=py38_0
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libice=1.0.10=h516909a_0
- xorg-libsm=1.2.3=h84519dc_1000
- xorg-libx11=1.6.9=h516909a_0
- xorg-libxau=1.0.9=h14c3975_0
- xorg-libxdmcp=1.1.3=h516909a_0
- xorg-libxext=1.3.4=h516909a_0
- xorg-libxrender=0.9.10=h516909a_1002
- xorg-renderproto=0.11.1=h14c3975_1002
- xorg-xextproto=7.3.0=h14c3975_1002
- xorg-xproto=7.0.31=h14c3975_1007
- xz=5.2.4=h14c3975_1001
- zeromq=4.3.2=he1b5a44_2
- zipp=3.0.0=py_0
- zlib=1.2.11=h516909a_1006
- zstd=1.4.4=h3b9ef0a_1
- pip:
- chardet==3.0.4
- cycler==0.10.0
- googledrivedownloader==0.4
- h5py==2.10.0
- idna==2.9
- imageio==2.8.0
- isodate==0.6.0
- joblib==0.14.1
- kiwisolver==1.1.0
- llvmlite==0.31.0
- matplotlib==3.1.3
- networkx==2.4
- numba==0.48.0
- plyfile==0.7.1
- pyparsing==2.4.6
- pyqt5-sip==4.19.18
- pyqtwebengine==5.12.1
- pywavelets==1.1.1
- rdflib==4.2.2
- requests==2.23.0
- scikit-image==0.16.2
- scikit-learn==0.22.2
- scipy==1.4.1
- torch-cluster==1.4.5
- torch-geometric==1.4.2
- torch-scatter==2.0.4
- torch-sparse==0.6.0
- urllib3==1.25.8
prefix: /opt/conda/envs/geogcn