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environment.yml
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name: chemprop
channels:
- pytorch
- defaults
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- absl-py=0.9.0=py37hc8dfbb8_1
- astor=0.7.1=py_0
- blas=2.15=mkl
- boost=1.72.0=py37h9de70de_0
- boost-cpp=1.72.0=h8e57a91_0
- bzip2=1.0.8=h516909a_2
- c-ares=1.15.0=h516909a_1001
- ca-certificates=2021.1.19=h06a4308_0
- cairo=1.16.0=hcf35c78_1003
- certifi=2020.12.5=py37h06a4308_0
- click=7.1.2=pyh9f0ad1d_0
- cloudpickle=1.4.1=py_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.10.0=py_2
- dbus=1.13.6=he372182_0
- decorator=4.4.2=py_0
- expat=2.2.9=he1b5a44_2
- flask=1.1.2=pyh9f0ad1d_0
- fontconfig=2.13.1=h86ecdb6_1001
- freetype=2.10.1=he06d7ca_0
- future=0.18.2=py37hc8dfbb8_1
- gast=0.3.3=py_0
- gettext=0.19.8.1=hc5be6a0_1002
- glib=2.64.2=h6f030ca_1
- grpcio=1.23.0=py37hb0870dc_1
- gst-plugins-base=1.14.5=h0935bb2_2
- gstreamer=1.14.5=h36ae1b5_2
- gunicorn=20.0.4=py37hc8dfbb8_1
- h5py=2.10.0=nompi_py37h513d04c_102
- hdf5=1.10.5=nompi_h3c11f04_1104
- hyperopt=0.2.4=pyh9f0ad1d_0
- icu=64.2=he1b5a44_1
- itsdangerous=1.1.0=py_0
- jinja2=2.11.2=pyh9f0ad1d_0
- joblib=0.14.1=pyh9f0ad1d_0
- jpeg=9c=h14c3975_1001
- keras-applications=1.0.8=py_1
- keras-preprocessing=1.1.0=py_0
- kiwisolver=1.2.0=py37h99015e2_0
- krb5=1.17.1=hfafb76e_1
- ld_impl_linux-64=2.34=h53a641e_5
- libblas=3.8.0=15_mkl
- libcblas=3.8.0=15_mkl
- libclang=9.0.1=default_hde54327_0
- libcurl=7.69.1=hf7181ac_0
- libcxx=10.0.0=hc9558a2_2
- libcxxabi=10.0.0=2
- libedit=3.1.20191231=h46ee950_0
- libffi=3.2.1=he1b5a44_1007
- libgcc-ng=9.2.0=h24d8f2e_2
- libgfortran=3.0.0=1
- libgfortran-ng=7.5.0=hdf63c60_6
- libiconv=1.15=h516909a_1006
- liblapack=3.8.0=15_mkl
- liblapacke=3.8.0=15_mkl
- libllvm9=9.0.1=he513fc3_1
- libpng=1.6.37=hed695b0_1
- libprotobuf=3.11.4=h8b12597_0
- libssh2=1.9.0=hab1572f_2
- libstdcxx-ng=9.2.0=hdf63c60_2
- libtiff=4.1.0=hc7e4089_6
- libuuid=2.32.1=h14c3975_1000
- libwebp-base=1.1.0=h516909a_3
- libxcb=1.13=h14c3975_1002
- libxkbcommon=0.10.0=he1b5a44_0
- libxml2=2.9.10=hee79883_0
- llvm-openmp=10.0.0=hc9558a2_0
- lz4-c=1.9.2=he1b5a44_1
- markdown=3.2.1=py_0
- markupsafe=1.1.1=py37h8f50634_1
- matplotlib=3.2.1=0
- matplotlib-base=3.2.1=py37h30547a4_0
- mkl=2020.1=219
- mock=4.0.2=py37hc8dfbb8_0
- ncurses=6.1=hf484d3e_1002
- networkx=2.4=py_1
- ninja=1.10.0=hc9558a2_0
- nspr=4.25=he1b5a44_0
- nss=3.47=he751ad9_0
- numpy=1.18.1=py37h8960a57_1
- olefile=0.46=py_0
- openssl=1.1.1i=h27cfd23_0
- pandas=1.1.5=py37ha9443f7_0
- pcre=8.44=he1b5a44_0
- pillow=7.1.2=py37h718be6c_0
- pip=20.1.1=py_1
- pixman=0.38.0=h516909a_1003
- protobuf=3.11.4=py37h3340039_1
- pthread-stubs=0.4=h14c3975_1001
- pycairo=1.19.1=py37h01af8b0_3
- pymongo=3.10.1=py37h3340039_1
- pyparsing=2.4.7=pyh9f0ad1d_0
- pyqt=5.12.3=py37h8685d9f_3
- python=3.7.6=cpython_h8356626_6
- python-dateutil=2.8.1=py_0
- python_abi=3.7=1_cp37m
- pytz=2020.1=pyh9f0ad1d_0
- qt=5.12.5=hd8c4c69_1
- readline=8.0=hf8c457e_0
- scikit-learn=0.22.2.post1=py37hcdab131_0
- setuptools=46.1.3=py37hc8dfbb8_0
- six=1.14.0=py_1
- sqlite=3.30.1=hcee41ef_0
- tensorboard=1.13.1=py37_0
- tensorboardx=2.0=py_0
- tensorflow=1.13.1=py37h90a7d86_1
- tensorflow-base=1.13.1=py37h76b4ce7_8
- tensorflow-estimator=1.13.0=py_0
- termcolor=1.1.0=py_2
- tk=8.6.10=hed695b0_0
- torchvision=0.6.0=py37_cu102
- tornado=6.0.4=py37h8f50634_1
- tqdm=4.45.0=pyh9f0ad1d_1
- werkzeug=1.0.1=pyh9f0ad1d_0
- wheel=0.34.2=py_1
- 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=5.2.5=h516909a_0
- zlib=1.2.11=h516909a_1006
- zstd=1.4.4=h6597ccf_3
- pip:
- alabaster==0.7.12
- babel==2.9.0
- chardet==4.0.0
- descriptastorus==2.3.0.2
- docutils==0.16
- idna==2.10
- imagesize==1.2.0
- mypy-extensions==0.4.3
- packaging==20.8
- pandas-flavor==0.2.0
- pygments==2.7.4
- pyqt5-sip==4.19.18
- pyqtchart==5.12
- pyqtwebengine==5.12.1
- rdkit==2022.9.5
- requests==2.25.1
- scipy==1.7.3
- snowballstemmer==2.1.0
- sphinx==3.4.3
- sphinxcontrib-applehelp==1.0.2
- sphinxcontrib-devhelp==1.0.2
- sphinxcontrib-htmlhelp==1.0.3
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.3
- sphinxcontrib-serializinghtml==1.1.4
- torch==1.7.1
- typed-argument-parser==1.6.1
- typing-extensions==3.7.4.2
- typing-inspect==0.6.0
- urllib3==1.26.3
- xarray==0.16.2
prefix: /home/gridsan/eheid/.conda/envs/chemprop