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environment.yml
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name: qsar_ac_pd_prediction
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- boost=1.74.0=py37h796e4cb_5
- boost-cpp=1.74.0=h6cacc03_7
- brotli=1.0.9=h7f98852_6
- brotli-bin=1.0.9=h7f98852_6
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2021.10.8=ha878542_0
- cairo=1.16.0=ha12eb4b_1010
- chembl_structure_pipeline=1.0.0=pyh9f0ad1d_0
- cycler=0.11.0=pyhd8ed1ab_0
- expat=2.4.7=h27087fc_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=hab24e00_0
- fontconfig=2.13.96=h8e229c2_1
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.10.4=h0708190_1
- gettext=0.19.8.1=h73d1719_1008
- giflib=5.2.1=h36c2ea0_2
- greenlet=1.1.2=py37hcd2ae1e_1
- icu=69.1=h9c3ff4c_0
- importlib-metadata=4.11.2=py37h89c1867_0
- jbig=2.1=h7f98852_2003
- jpeg=9e=h7f98852_0
- kiwisolver=1.3.2=py37h2527ec5_1
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h9c3ff4c_0
- libblas=3.9.0=13_linux64_openblas
- libbrotlicommon=1.0.9=h7f98852_6
- libbrotlidec=1.0.9=h7f98852_6
- libbrotlienc=1.0.9=h7f98852_6
- libcblas=3.9.0=13_linux64_openblas
- libdeflate=1.10=h7f98852_0
- libffi=3.4.2=h7f98852_5
- libgcc-ng=11.2.0=h1d223b6_13
- libgfortran-ng=11.2.0=h69a702a_13
- libgfortran5=11.2.0=h5c6108e_13
- libglib=2.70.2=h174f98d_4
- libgomp=11.2.0=h1d223b6_13
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=13_linux64_openblas
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.18=pthreads_h8fe5266_0
- libpng=1.6.37=h21135ba_2
- libstdcxx-ng=11.2.0=he4da1e4_13
- libtiff=4.3.0=h542a066_3
- libuuid=2.32.1=h7f98852_1000
- libwebp=1.2.2=h3452ae3_0
- libwebp-base=1.2.2=h7f98852_1
- libxcb=1.13=h7f98852_1004
- libzlib=1.2.11=h36c2ea0_1013
- lz4-c=1.9.3=h9c3ff4c_1
- matplotlib-base=3.5.1=py37h1058ff1_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h9c3ff4c_0
- numpy=1.21.5=py37hf2998dd_0
- openjpeg=2.4.0=hb52868f_1
- openssl=3.0.0=h7f98852_2
- packaging=21.3=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pillow=9.0.1=py37h44f0d7a_2
- pip=22.0.4=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.21.0=py37h0afab05_0
- pyparsing=3.0.7=pyhd8ed1ab_0
- python=3.7.12=hf930737_100_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.7=2_cp37m
- pytz=2021.3=pyhd8ed1ab_0
- rdkit=2021.09.5=py37h4ddd313_0
- readline=8.1=h46c0cb4_0
- reportlab=3.5.68=py37h69800bb_1
- setuptools=59.8.0=py37h89c1867_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.32=py37h540881e_0
- sqlite=3.37.0=h9cd32fc_0
- tk=8.6.12=h27826a3_0
- typing_extensions=4.1.1=pyha770c72_0
- unicodedata2=14.0.0=py37h5e8e339_0
- wheel=0.37.1=pyhd8ed1ab_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
- zipp=3.7.0=pyhd8ed1ab_1
- zlib=1.2.11=h36c2ea0_1013
- zstd=1.5.2=ha95c52a_0
- pip:
- alembic==1.7.6
- anyio==3.5.0
- argon2-cffi==21.3.0
- argon2-cffi-bindings==21.2.0
- attrs==21.4.0
- autopage==0.5.0
- babel==2.9.1
- backcall==0.2.0
- bleach==4.1.0
- certifi==2021.10.8
- cffi==1.15.0
- charset-normalizer==2.0.12
- cliff==3.10.1
- cmaes==0.8.2
- cmd2==2.4.0
- colorlog==6.6.0
- debugpy==1.5.1
- decorator==5.1.1
- defusedxml==0.7.1
- entrypoints==0.4
- fonttools==4.30.0
- googledrivedownloader==0.4
- idna==3.3
- imbalanced-learn==0.9.0
- importlib-resources==5.4.0
- ipykernel==6.9.1
- ipython==7.32.0
- ipython-genutils==0.2.0
- isodate==0.6.1
- jedi==0.18.1
- jinja2==3.0.3
- joblib==1.1.0
- json5==0.9.6
- jsonschema==4.4.0
- jupyter-client==7.1.2
- jupyter-core==4.9.2
- jupyter-server==1.13.5
- jupyterlab==3.3.1
- jupyterlab-pygments==0.1.2
- jupyterlab-server==2.10.3
- mako==1.1.6
- markupsafe==2.1.0
- matplotlib-inline==0.1.3
- mistune==0.8.4
- mmpdb==2.1
- nbclassic==0.3.6
- nbclient==0.5.12
- nbconvert==6.4.2
- nbformat==5.1.3
- nest-asyncio==1.5.4
- networkx==2.6.3
- notebook==6.4.8
- notebook-shim==0.1.0
- optuna==2.10.0
- pandas==1.3.5
- pandocfilters==1.5.0
- parso==0.8.3
- patsy==0.5.2
- pbr==5.8.1
- pexpect==4.8.0
- pickleshare==0.7.5
- prettytable==3.2.0
- prometheus-client==0.13.1
- prompt-toolkit==3.0.28
- ptyprocess==0.7.0
- pycparser==2.21
- pygments==2.11.2
- pyperclip==1.8.2
- pyrsistent==0.18.1
- pyyaml==6.0
- pyzmq==22.3.0
- rdflib==6.1.1
- rdkit-pypi==2021.9.5.1
- requests==2.27.1
- scikit-learn==1.0.2
- scipy==1.7.3
- seaborn==0.11.2
- send2trash==1.8.0
- sniffio==1.2.0
- statsmodels==0.13.2
- stevedore==3.5.0
- terminado==0.13.3
- testpath==0.6.0
- threadpoolctl==3.1.0
- torch==1.10.2+cu113
- torch-cluster==1.5.9
- torch-geometric==2.0.3
- torch-scatter==2.0.9
- torch-sparse==0.6.12
- torch-spline-conv==1.2.1
- torchaudio==0.10.2+cu113
- torchvision==0.11.3+cu113
- tornado==6.1
- tqdm==4.63.0
- traitlets==5.1.1
- urllib3==1.26.8
- wcwidth==0.2.5
- webencodings==0.5.1
- websocket-client==1.3.1
- yacs==0.1.8