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environment.yml
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environment.yml
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name: chem_tutorial
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- boost=1.74.0=py39h5472131_3
- boost-cpp=1.74.0=h312852a_4
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2021.5.30=ha878542_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2021.5.30=py39hf3d152e_0
- cycler=0.10.0=py_2
- fontconfig=2.13.1=hba837de_1005
- freetype=2.10.4=h0708190_1
- gettext=0.19.8.1=h0b5b191_1005
- greenlet=1.1.1=py39he80948d_0
- icu=68.1=h58526e2_0
- jbig=2.1=h7f98852_2003
- jpeg=9d=h36c2ea0_0
- kiwisolver=1.3.1=py39h1a9c180_1
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=2.2.1=h9c3ff4c_0
- libblas=3.9.0=10_openblas
- libcblas=3.9.0=10_openblas
- libdeflate=1.7=h7f98852_5
- libffi=3.3=h58526e2_2
- libgcc-ng=11.1.0=hc902ee8_8
- libgfortran-ng=11.1.0=h69a702a_8
- libgfortran5=11.1.0=h6c583b3_8
- libglib=2.68.3=h3e27bee_0
- libgomp=11.1.0=hc902ee8_8
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=10_openblas
- libopenblas=0.3.17=pthreads_h8fe5266_1
- libpng=1.6.37=h21135ba_2
- libstdcxx-ng=11.1.0=h56837e0_8
- libtiff=4.3.0=hf544144_1
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.0=h7f98852_2
- libxcb=1.13=h7f98852_1003
- libxml2=2.9.12=h72842e0_0
- lz4-c=1.9.3=h9c3ff4c_1
- matplotlib-base=3.4.2=py39h2fa2bec_0
- ncurses=6.2=h58526e2_4
- numpy=1.21.1=py39hdbf815f_0
- olefile=0.46=pyh9f0ad1d_1
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1k=h7f98852_0
- pandas=1.3.1=py39hde0f152_0
- pcre=8.45=h9c3ff4c_0
- pillow=8.3.1=py39ha612740_0
- pip=21.2.3=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.20.1=py39hedcb9fc_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- python=3.9.6=h49503c6_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytz=2021.1=pyhd8ed1ab_0
- rdkit=2021.03.4=py39hccf6a74_0
- readline=8.1=h46c0cb4_0
- reportlab=3.5.68=py39he59360d_0
- setuptools=49.6.0=py39hf3d152e_3
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.22=py39h3811e60_0
- sqlite=3.36.0=h9cd32fc_0
- tk=8.6.10=h21135ba_1
- tornado=6.1=py39h3811e60_1
- tzdata=2021a=he74cb21_1
- wheel=0.36.2=pyhd3deb0d_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=5.2.5=h516909a_1
- zlib=1.2.11=h516909a_1010
- zstd=1.5.0=ha95c52a_0
- pip:
- argon2-cffi==20.1.0
- async-generator==1.10
- attrs==21.2.0
- backcall==0.2.0
- bleach==4.0.0
- cffi==1.14.6
- colour==0.1.5
- debugpy==1.4.1
- decorator==5.0.9
- defusedxml==0.7.1
- dtreeviz==1.3
- entrypoints==0.3
- environment-kernels==1.1.1
- iniconfig==1.1.1
- ipykernel==6.0.3
- ipython==7.26.0
- ipython-genutils==0.2.0
- ipywidgets==7.6.3
- jedi==0.18.0
- jinja2==3.0.1
- joblib==1.0.1
- jsonschema==3.2.0
- jupyter==1.0.0
- jupyter-client==6.1.12
- jupyter-console==6.4.0
- jupyter-core==4.7.1
- jupyterlab-pygments==0.1.2
- jupyterlab-widgets==1.0.0
- lightgbm==3.2.1
- llvmlite==0.36.0
- markupsafe==2.0.1
- matplotlib-inline==0.1.2
- mistune==0.8.4
- mols2grid==0.0.6
- nbclient==0.5.3
- nbconvert==6.1.0
- nbformat==5.1.3
- nest-asyncio==1.5.1
- notebook==6.4.2
- numba==0.53.1
- packaging==21.0
- pandocfilters==1.4.3
- parso==0.8.2
- pexpect==4.8.0
- pickleshare==0.7.5
- pluggy==0.13.1
- prometheus-client==0.11.0
- prompt-toolkit==3.0.19
- ptyprocess==0.7.0
- py==1.10.0
- pycparser==2.20
- pygments==2.9.0
- pynndescent==0.5.4
- pyrsistent==0.18.0
- pytest==6.2.4
- graphviz
- pyzmq==22.2.1
- qtconsole==5.1.1
- qtpy==1.9.0
- scikit-learn==0.24.2
- scipy==1.7.1
- seaborn==0.11.1
- send2trash==1.7.1
- sklearn==0.0
- terminado==0.10.1
- testpath==0.5.0
- threadpoolctl==2.2.0
- toml==0.10.2
- tqdm==4.62.0
- traitlets==5.0.5
- umap-learn==0.5.1
- wcwidth==0.2.5
- webencodings==0.5.1
- widgetsnbextension==3.5.1
- yellowbrick
prefix: /home/ubuntu/anaconda3/envs/chem_tutorial