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environment.yml
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environment.yml
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name: ard
channels:
- rdkit
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- attrs=20.3.0=pyhd3eb1b0_0
- autograd=1.3=py_0
- billiard=3.6.3.0=py37h27cfd23_0
- blas=2.108=openblas
- blas-devel=3.9.0=8_openblas
- bokeh=2.2.3=py37_0
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.1.19=h06a4308_0
- cached-property=1.5.2=py_0
- cairo=1.16.0=h18b612c_1001
- cairocffi=1.2.0=pyhd8ed1ab_0
- certifi=2020.12.5=py37h06a4308_0
- cffi=1.14.5=py37h261ae71_0
- click=7.1.2=pyhd3eb1b0_0
- cloudpickle=1.6.0=py_0
- cryptography=3.3.1=py37h3c74f83_1
- cycler=0.10.0=py37_0
- cython=0.29.22=py37hcd2ae1e_0
- cytoolz=0.11.0=py37h7b6447c_0
- dask=2021.2.0=pyhd3eb1b0_0
- dask-core=2021.2.0=pyhd3eb1b0_0
- dbus=1.13.18=hb2f20db_0
- decorator=4.4.2=pyhd3eb1b0_0
- distributed=2021.2.0=py37h89c1867_0
- dnspython=2.0.0=py_0
- expat=2.2.10=he6710b0_2
- fontconfig=2.13.1=h6c09931_0
- freetype=2.10.4=h5ab3b9f_0
- fribidi=1.0.10=h7b6447c_0
- fsspec=0.8.3=py_0
- future=0.18.2=py37_1
- glib=2.67.4=h36276a3_1
- gmp=6.2.1=h2531618_2
- gmpy2=2.0.8=py37h10f8cd9_2
- graphite2=1.3.14=h23475e2_0
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- h5py=3.1.0=nompi_py37h1e651dc_100
- harfbuzz=2.4.0=hca77d97_1
- hdf5=1.10.6=nompi_h6a2412b_1114
- heapdict=1.0.1=py_0
- icu=58.2=he6710b0_3
- idna=3.1=pyhd3eb1b0_0
- importlib-metadata=2.0.0=py_1
- importlib_metadata=2.0.0=1
- iniconfig=1.1.1=pyhd3eb1b0_0
- jinja2=2.11.3=pyhd3eb1b0_0
- joblib=1.0.1=pyhd3eb1b0_0
- jpeg=9b=h024ee3a_2
- kiwisolver=1.3.1=py37h2531618_0
- krb5=1.18.2=h173b8e3_0
- lcms2=2.11=h396b838_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libblas=3.9.0=8_openblas
- libboost=1.73.0=h3ff78a5_11
- libcblas=3.9.0=8_openblas
- libcurl=7.71.1=h20c2e04_1
- libedit=3.1.20191231=h14c3975_1
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h2828fa1_18
- libgfortran-ng=9.3.0=hff62375_18
- libgfortran5=9.3.0=hff62375_18
- liblapack=3.9.0=8_openblas
- liblapacke=3.9.0=8_openblas
- libopenblas=0.3.12=pthreads_h4812303_1
- libpng=1.6.37=hbc83047_0
- libssh2=1.9.0=h1ba5d50_1
- libstdcxx-ng=9.3.0=h6de172a_18
- libtiff=4.1.0=h2733197_1
- libuuid=1.0.3=h1bed415_2
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- llvm-openmp=11.0.1=h4bd325d_0
- locket=0.2.1=py37h06a4308_1
- lz4-c=1.9.3=h2531618_0
- markupsafe=1.1.1=py37h14c3975_1
- matplotlib=3.3.4=py37h06a4308_0
- matplotlib-base=3.3.4=py37h62a2d02_0
- more-itertools=8.7.0=pyhd3eb1b0_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.1.0=py37_0
- msgpack-python=1.0.2=py37hff7bd54_1
- natsort=7.1.1=pyhd3eb1b0_0
- ncurses=6.2=he6710b0_1
- networkx=2.5=py_0
- numpy=1.19.2=py37h6163131_0
- numpy-base=1.19.2=py37h75fe3a5_0
- olefile=0.46=py37_0
- openbabel=3.1.1=py37h200e996_1
- openblas=0.3.12=pthreads_h04b7a96_1
- openssl=1.1.1j=h27cfd23_0
- packaging=20.9=pyhd3eb1b0_0
- pandas=1.2.2=py37ha9443f7_0
- pango=1.45.3=hd140c19_0
- partd=1.1.0=py_0
- pcre=8.44=he6710b0_0
- pillow=8.1.0=py37he98fc37_0
- pip=21.0.1=py37h06a4308_0
- pixman=0.38.0=h7b6447c_0
- pluggy=0.13.1=py37_0
- psutil=5.8.0=py37h5e8e339_1
- py=1.10.0=pyhd3eb1b0_0
- py-boost=1.73.0=py37ha9443f7_11
- pycparser=2.20=py_2
- pymongo=3.11.0=py37hb892b2f_4
- pyparsing=2.4.7=pyhd3eb1b0_0
- pyqt=5.9.2=py37h05f1152_2
- pytest=6.2.2=py37h06a4308_2
- python=3.7.10=hdb3f193_0
- python-dateutil=2.8.1=pyhd3eb1b0_0
- python_abi=3.7=1_cp37m
- pytz=2021.1=pyhd3eb1b0_0
- pyyaml=5.4.1=py37h5e8e339_0
- qt=5.9.7=h5867ecd_1
- quantities=0.12.4=py_0
- rdkit=2020.09.1.0=py37hd50e099_1
- readline=8.1=h27cfd23_0
- rmsd=1.4=pyhd8ed1ab_0
- scikit-learn=0.24.1=py37h69acf81_0
- scipy=1.6.0=py37h14a347d_0
- setuptools=52.0.0=py37h06a4308_0
- sip=4.19.8=py37hf484d3e_0
- six=1.15.0=py37h06a4308_0
- sortedcontainers=2.3.0=pyhd3eb1b0_0
- sqlite=3.33.0=h62c20be_0
- sympy=1.7.1=py37h89c1867_1
- tblib=1.7.0=py_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hbc83047_0
- toml=0.10.1=py_0
- toolz=0.11.1=pyhd3eb1b0_0
- tornado=6.1=py37h27cfd23_0
- typing_extensions=3.7.4.3=pyha847dfd_0
- wheel=0.36.2=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libice=1.0.10=h516909a_0
- xorg-libsm=1.2.2=h470a237_5
- xorg-libx11=1.6.12=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=h27cfd23_1007
- xtb=6.4.0=hf06ca72_0
- xtb-python=20.2=py37h5e8e339_2
- xz=5.2.5=h7b6447c_0
- yaml=0.2.5=h7b6447c_0
- zipp=3.4.0=pyhd3eb1b0_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.5=h9ceee32_0
- pip:
- cliar==1.3.4
- foliant==1.0.12
- foliantcontrib-imagemagick==1.0.2
- prompt-toolkit==2.0.10
- pygsm==0.1
- pysisyphus==0.6+2.gb9c72c41.dirty
- wcwidth==0.2.5
- zict==2.0.0