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environment.yml
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environment.yml
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name: rdktools
channels:
- conda-forge
- https://conda.anaconda.org/rdkit
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- argon2-cffi=20.1.0=py39h27cfd23_1
- async_generator=1.10=pyhd3eb1b0_0
- attrs=21.2.0=pyhd3eb1b0_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- bleach=4.1.0=pyhd8ed1ab_0
- boost=1.74.0=py39h5472131_3
- boost-cpp=1.74.0=h312852a_4
- brotlipy=0.7.0=py39h3811e60_1001
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2021.10.8=ha878542_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2021.10.8=py39hf3d152e_1
- cffi=1.14.6=py39h4bc2ebd_1
- chardet=4.0.0=py39hf3d152e_1
- charset-normalizer=2.0.0=pyhd8ed1ab_0
- cmarkgfm=0.6.0=py39h3811e60_0
- colorama=0.4.4=pyh9f0ad1d_0
- cryptography=35.0.0=py39h95dcef6_1
- cycler=0.10.0=py_2
- dbus=1.13.6=h48d8840_2
- debugpy=1.4.1=py39he80948d_0
- decorator=4.4.2=py_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- docutils=0.17.1=py39hf3d152e_0
- entrypoints=0.3=pyhd8ed1ab_1003
- expat=2.4.1=h9c3ff4c_0
- fontconfig=2.13.1=hba837de_1005
- freetype=2.10.4=h0708190_1
- gettext=0.19.8.1=h73d1719_1006
- glib=2.70.0=h780b84a_1
- glib-tools=2.70.0=h780b84a_1
- greenlet=1.1.1=py39he80948d_0
- icu=68.1=h58526e2_0
- idna=3.1=pyhd3deb0d_0
- importlib-metadata=4.8.1=py39hf3d152e_0
- importlib_metadata=4.8.1=hd8ed1ab_0
- ipykernel=6.4.1=py39hef51801_0
- ipython=7.27.0=py39hef51801_0
- ipython_genutils=0.2.0=py_1
- jbig=2.1=h7f98852_2003
- jedi=0.18.0=py39hf3d152e_2
- jeepney=0.7.1=pyhd8ed1ab_0
- jinja2=3.0.1=pyhd8ed1ab_0
- jpeg=9d=h36c2ea0_0
- jsonpickle=2.0.0=pyhd8ed1ab_0
- jsonschema=3.2.0=pyhd3eb1b0_2
- jupyter_client=7.0.3=pyhd8ed1ab_0
- jupyter_core=4.8.1=py39hf3d152e_0
- jupyterlab_pygments=0.1.2=py_0
- keyring=23.2.1=py39hf3d152e_0
- kiwisolver=1.3.2=py39h1a9c180_0
- krb5=1.19.2=hcc1bbae_3
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=2.2.1=h9c3ff4c_0
- libblas=3.9.0=11_linux64_openblas
- libcblas=3.9.0=11_linux64_openblas
- libdeflate=1.7=h7f98852_5
- libedit=3.1.20191231=he28a2e2_2
- libffi=3.4.2=h9c3ff4c_2
- libgcc-ng=11.2.0=h1d223b6_8
- libgfortran-ng=11.2.0=h69a702a_8
- libgfortran5=11.2.0=h5c6108e_8
- libglib=2.70.0=h174f98d_1
- libgomp=11.2.0=h1d223b6_8
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=11_linux64_openblas
- libopenblas=0.3.17=pthreads_h8fe5266_1
- libpng=1.6.37=h21135ba_2
- libpq=13.3=hd57d9b9_3
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=11.2.0=he4da1e4_8
- libtiff=4.3.0=hf544144_1
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.1=h7f98852_0
- libxcb=1.13=h7f98852_1003
- libxml2=2.9.12=h72842e0_0
- libzlib=1.2.11=h36c2ea0_1013
- lz4-c=1.9.3=h9c3ff4c_1
- markupsafe=2.0.1=py39h3811e60_0
- matplotlib-base=3.4.3=py39h2fa2bec_0
- matplotlib-inline=0.1.3=pyhd8ed1ab_0
- matplotlib-venn=0.11.6=pyh9f0ad1d_0
- mistune=0.8.4=py39h27cfd23_1000
- nbclient=0.5.3=pyhd3eb1b0_0
- nbconvert=6.1.0=py39h06a4308_0
- nbformat=5.1.3=pyhd3eb1b0_0
- ncurses=6.2=h58526e2_4
- nest-asyncio=1.5.1=pyhd8ed1ab_0
- networkx=2.5.1=pyhd8ed1ab_0
- notebook=6.4.6=py39h06a4308_0
- numpy=1.21.2=py39hdbf815f_0
- olefile=0.46=pyh9f0ad1d_1
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1l=h7f98852_0
- ordered-set=4.0.2=py_0
- packaging=21.0=pyhd8ed1ab_0
- pandas=1.3.3=py39hde0f152_0
- pandocfilters=1.4.3=py39h06a4308_1
- parso=0.8.2=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=8.3.2=py39ha612740_0
- pip=21.2.4=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pkginfo=1.7.1=pyhd8ed1ab_0
- prometheus_client=0.12.0=pyhd3eb1b0_0
- prompt-toolkit=3.0.20=pyha770c72_0
- psycopg2=2.9.2=py39h3811e60_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pycairo=1.20.1=py39hedcb9fc_0
- pycparser=2.20=pyh9f0ad1d_2
- pygments=2.10.0=pyhd8ed1ab_0
- pylatex=1.4.1=pyh9f0ad1d_0
- pyopenssl=21.0.0=pyhd8ed1ab_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- pyrsistent=0.18.0=py39heee7806_0
- pysocks=1.7.1=py39hf3d152e_3
- python=3.9.7=hb7a2778_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytz=2021.1=pyhd8ed1ab_0
- pyvis=0.1.9=pyhd8ed1ab_0
- pyyaml=6.0=py39h3811e60_3
- pyzmq=22.3.0=py39h37b5a0c_0
- rdkit=2021.03.5=py39hccf6a74_0
- readline=8.1=h46c0cb4_0
- readme_renderer=27.0=pyh9f0ad1d_0
- reportlab=3.5.68=py39he59360d_0
- requests=2.26.0=pyhd8ed1ab_0
- requests-toolbelt=0.9.1=py_0
- rfc3986=1.5.0=pyhd8ed1ab_0
- scipy=1.7.3=py39hee8e79c_0
- secretstorage=3.3.1=py39hf3d152e_0
- send2trash=1.8.0=pyhd3eb1b0_1
- setuptools=58.0.4=py39hf3d152e_1
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.23=py39h3811e60_0
- sqlite=3.36.0=h9cd32fc_1
- terminado=0.9.4=py39h06a4308_0
- testpath=0.5.0=pyhd3eb1b0_0
- tk=8.6.11=h27826a3_1
- tornado=6.1=py39h3811e60_1
- tqdm=4.62.3=pyhd8ed1ab_0
- traitlets=5.1.0=pyhd8ed1ab_0
- twine=3.2.0=py_0
- tzdata=2021a=he74cb21_1
- urllib3=1.26.7=pyhd8ed1ab_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- wheel=0.37.0=pyhd8ed1ab_1
- 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
- yaml=0.2.5=h516909a_0
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.5.0=pyhd8ed1ab_0
- zlib=1.2.11=h36c2ea0_1013
- zstd=1.5.0=ha95c52a_0
- pip:
- click==8.0.3
- flask==2.0.2
- itsdangerous==2.0.1
- joblib==1.1.0
- rdktools==0.9.3
- scikit-learn==1.0.2
- sklearn==0.0
- threadpoolctl==3.1.0
- werkzeug==2.0.2
prefix: /home/app/anaconda3/envs/rdktools