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environment.yml
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environment.yml
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name: ecfp_substructure_pooling
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- at-spi2-atk=2.38.0=h0630a04_3
- at-spi2-core=2.40.3=h0630a04_0
- atk-1.0=2.36.0=h3371d22_4
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- 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=2023.5.7=hbcca054_0
- cairo=1.16.0=ha12eb4b_1010
- cairomm=1.12.2=ha770c72_4
- cairomm-1.0=1.12.2=h96a316c_4
- cffi=1.15.0=py37h036bc23_0
- chembl_structure_pipeline=1.0.0=pyh9f0ad1d_0
- colorama=0.4.6=pyhd8ed1ab_0
- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- epoxy=1.5.10=h166bdaf_1
- 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
- fribidi=1.0.10=h36c2ea0_0
- gdk-pixbuf=2.42.8=hff1cb4f_0
- gettext=0.19.8.1=h73d1719_1008
- giflib=5.2.1=h36c2ea0_2
- glib-tools=2.70.2=h780b84a_4
- gmp=6.2.1=h58526e2_0
- graph-tool=2.44=py37h340b53f_2
- graph-tool-base=2.44=py37h20311b7_2
- graphite2=1.3.13=h58526e2_1001
- greenlet=1.1.2=py37hcd2ae1e_1
- gtk3=3.24.33=h13ada96_1
- harfbuzz=4.2.0=h40b6f09_0
- hicolor-icon-theme=0.17=ha770c72_2
- icu=69.1=h9c3ff4c_0
- importlib-metadata=4.11.2=py37h89c1867_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=8.0.4=pyhd8ed1ab_0
- jbig=2.1=h7f98852_2003
- jpeg=9e=h7f98852_0
- jupyter_client=5.3.4=py37_0
- jupyter_core=4.5.0=py_0
- jupyterlab_widgets=3.0.5=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.3.2=py37h2527ec5_1
- krb5=1.19.3=h08a2579_0
- 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
- libcups=2.3.3=hf5a7f15_1
- libdeflate=1.10=h7f98852_0
- libedit=3.1.20191231=he28a2e2_2
- 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
- libgirepository=1.72.0=h26ff761_1
- libglib=2.70.2=h174f98d_4
- libgomp=11.2.0=h1d223b6_13
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=13_linux64_openblas
- libllvm11=11.1.0=hf817b99_3
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.18=pthreads_h8fe5266_0
- libpng=1.6.37=h21135ba_2
- librsvg=2.52.5=h0a9e6e8_3
- libsodium=1.0.18=h36c2ea0_1
- 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
- libxml2=2.9.12=h885dcf4_1
- libzlib=1.2.11=h36c2ea0_1013
- llvmlite=0.38.1=py37h0761922_0
- 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
- numba=0.55.1=py37h43839f2_1
- numpy=1.21.5=py37hf2998dd_0
- openjpeg=2.4.0=hb52868f_1
- openssl=3.0.3=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- pango=1.50.7=hbd2fdc8_0
- parso=0.8.3=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.0.1=py37h44f0d7a_2
- pip=22.0.4=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pycairo=1.21.0=py37h0afab05_0
- pycparser=2.21=pyhd8ed1ab_0
- pygobject=3.42.0=py37h1b8cbc2_2
- pynndescent=0.5.8=pyh1a96a4e_0
- pyparsing=3.0.7=pyhd8ed1ab_0
- python=3.7.12=hf930737_100_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.2=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
- scikit-learn=1.0.2=py37hf9e9bfc_0
- scipy=1.7.3=py37hf2a6cf1_0
- setuptools=59.8.0=py37h89c1867_0
- sigcpp-2.0=2.10.7=h9c3ff4c_1
- six=1.16.0=pyh6c4a22f_0
- sparsehash=2.0.4=h9c3ff4c_0
- sqlalchemy=1.4.32=py37h540881e_0
- sqlite=3.37.0=h9cd32fc_0
- tbb=2021.5.0=h924138e_1
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h27826a3_0
- typing_extensions=4.1.1=pyha770c72_0
- umap-learn=0.5.3=py37h89c1867_0
- unicodedata2=14.0.0=py37h5e8e339_0
- wheel=0.37.1=pyhd8ed1ab_0
- widgetsnbextension=4.0.5=pyhd8ed1ab_0
- xorg-fixesproto=5.0=h7f98852_1002
- xorg-inputproto=2.3.2=h7f98852_1002
- 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-libxfixes=5.0.3=h7f98852_1004
- xorg-libxi=1.7.10=h7f98852_0
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-libxtst=1.2.3=h7f98852_1002
- xorg-recordproto=1.14.2=h7f98852_1002
- 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
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.7.0=pyhd8ed1ab_1
- zlib=1.2.11=h36c2ea0_1013
- zstandard=0.17.0=py37h540881e_1
- 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
- bleach==4.1.0
- certifi==2021.10.8
- 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
- defusedxml==0.7.1
- 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==7.4.9
- jupyter-core==4.12.0
- 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
- patsy==0.5.2
- pbr==5.8.1
- prettytable==3.2.0
- prometheus-client==0.13.1
- prompt-toolkit==3.0.28
- pygments==2.11.2
- pyperclip==1.8.2
- pyrsistent==0.18.1
- pyyaml==6.0
- pyzmq==25.0.0
- rdflib==6.1.1
- rdkit-pypi==2021.9.5.1
- requests==2.27.1
- 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
- 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==6.2
- 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
prefix: /home/markus/anaconda3/envs/ecfp_substructure_pooling