PL-Affinity-PLAS-20k/train_env.yml at main · devalab/PL-Affinity-PLAS-20k · GitHub

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name: train_env
channels:
  - cheminfibb
  - openbabel
  - marta-sd
  - anaconda
  - conda-forge
  - https://repo.anaconda.com/pkgs/main
  - https://repo.anaconda.com/pkgs/r
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_gnu
  - argon2-cffi=21.1.0=py36h8f6f2f9_0
  - async_generator=1.10=py_0
  - attrs=22.2.0=pyh71513ae_0
  - backcall=0.2.0=pyh9f0ad1d_0
  - backports=1.0=pyhd8ed1ab_3
  - backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
  - backports.weakref=1.0rc1=py36_0
  - bleach=6.0.0=pyhd8ed1ab_0
  - boost=1.74.0=py36h355b2fd_3
  - boost-cpp=1.74.0=h75c5d50_8
  - bzip2=1.0.8=h7f98852_4
  - c-ares=1.19.1=hd590300_0
  - ca-certificates=2024.6.2=hbcca054_0
  - cached-property=1.5.2=hd8ed1ab_1
  - cached_property=1.5.2=pyha770c72_1
  - cairo=1.16.0=ha61ee94_1014
  - certifi=2021.5.30=py36h5fab9bb_0
  - cffi=1.14.6=py36hd8eec40_1
  - cudatoolkit=8.0=0
  - cudnn=5.1=0
  - cycler=0.11.0=pyhd8ed1ab_0
  - decorator=5.1.1=pyhd8ed1ab_0
  - defusedxml=0.7.1=pyhd8ed1ab_0
  - entrypoints=0.4=pyhd8ed1ab_0
  - expat=2.5.0=hcb278e6_1
  - 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=2.14.2=h14ed4e7_0
  - fonts-conda-ecosystem=1=0
  - fonts-conda-forge=1=0
  - freetype=2.12.1=hca18f0e_1
  - gettext=0.21.1=h27087fc_0
  - greenlet=1.1.1=py36hc4f0c31_0
  - h5py=3.1.0=nompi_py36hc1bc4f5_100
  - hdf5=1.10.6=nompi_h6a2412b_1114
  - icu=70.1=h27087fc_0
  - importlib-metadata=4.8.1=py36h5fab9bb_0
  - ipykernel=5.5.5=py36hcb3619a_0
  - ipython=7.16.1=py36he448a4c_2
  - ipython_genutils=0.2.0=py_1
  - ipywidgets=7.6.5=pyhd3eb1b0_1
  - jedi=0.17.2=py36h5fab9bb_1
  - jinja2=3.0.3=pyhd8ed1ab_0
  - joblib=1.2.0=pyhd8ed1ab_0
  - jpeg=9e=h0b41bf4_3
  - jsonschema=4.1.2=pyhd8ed1ab_0
  - jupyter_client=7.1.2=pyhd8ed1ab_0
  - jupyter_core=4.8.1=py36h5fab9bb_0
  - jupyterlab_pygments=0.1.2=pyh9f0ad1d_0
  - jupyterlab_widgets=1.0.0=pyhd3eb1b0_1
  - keyutils=1.6.1=h166bdaf_0
  - kiwisolver=1.3.1=py36h605e78d_1
  - krb5=1.20.1=hf9c8cef_0
  - lcms2=2.12=hddcbb42_0
  - ld_impl_linux-64=2.40=h41732ed_0
  - lerc=3.0=h9c3ff4c_0
  - libblas=3.9.0=17_linux64_openblas
  - libcblas=3.9.0=17_linux64_openblas
  - libcurl=7.87.0=h6312ad2_0
  - libdeflate=1.10=h7f98852_0
  - libedit=3.1.20191231=he28a2e2_2
  - libev=4.33=h516909a_1
  - libexpat=2.5.0=hcb278e6_1
  - libffi=3.4.2=h7f98852_5
  - libgcc-ng=13.1.0=he5830b7_0
  - libgfortran-ng=13.1.0=h69a702a_0
  - libgfortran5=13.1.0=h15d22d2_0
  - libglib=2.76.4=hebfc3b9_0
  - libgomp=13.1.0=he5830b7_0
  - libiconv=1.17=h166bdaf_0
  - liblapack=3.9.0=17_linux64_openblas
  - libnghttp2=1.51.0=hdcd2b5c_0
  - libnsl=2.0.0=h7f98852_0
  - libopenblas=0.3.23=pthreads_h80387f5_0
  - libpng=1.6.39=h753d276_0
  - libsodium=1.0.18=h36c2ea0_1
  - libsqlite=3.43.0=h2797004_0
  - libssh2=1.10.0=haa6b8db_3
  - libstdcxx-ng=13.1.0=hfd8a6a1_0
  - libtiff=4.3.0=h0fcbabc_4
  - libuuid=2.38.1=h0b41bf4_0
  - libwebp-base=1.3.1=hd590300_0
  - libxcb=1.13=h7f98852_1004
  - libxml2=2.9.9=hea5a465_1
  - libzlib=1.2.13=hd590300_5
  - markupsafe=2.0.1=py36h8f6f2f9_0
  - matplotlib=3.3.2=0
  - matplotlib-base=3.3.2=py36he12231b_1
  - mistune=0.8.4=pyh1a96a4e_1006
  - mock=5.1.0=pyhd8ed1ab_0
  - nbclient=0.5.9=pyhd8ed1ab_0
  - nbconvert=6.0.7=py36h5fab9bb_3
  - nbformat=5.1.3=pyhd8ed1ab_0
  - ncurses=6.4=hcb278e6_0
  - nest-asyncio=1.5.6=pyhd8ed1ab_0
  - notebook=6.3.0=py36h5fab9bb_0
  - numpy=1.19.5=py36hfc0c790_2
  - olefile=0.46=pyh9f0ad1d_1
  - openbabel=2.4.1=py36_6
  - openjpeg=2.5.0=h7d73246_0
  - openssl=1.1.1w=hd590300_0
  - packaging=21.3=pyhd8ed1ab_0
  - pandas=1.1.5=py36h284efc9_0
  - pandoc=2.19.2=h32600fe_2
  - pandocfilters=1.5.0=pyhd8ed1ab_0
  - parso=0.7.1=pyh9f0ad1d_0
  - patsy=0.5.3=pyhd8ed1ab_0
  - pcre2=10.40=hc3806b6_0
  - pexpect=4.8.0=pyh1a96a4e_2
  - pickleshare=0.7.5=py_1003
  - pillow=8.3.2=py36h676a545_0
  - pip=20.0.2=py36_1
  - pixman=0.40.0=h36c2ea0_0
  - prometheus_client=0.17.1=pyhd8ed1ab_0
  - prompt-toolkit=3.0.36=pyha770c72_0
  - protobuf=3.2.0=py36_0
  - pthread-stubs=0.4=h36c2ea0_1001
  - ptyprocess=0.7.0=pyhd3deb0d_0
  - pycairo=1.20.1=py36h726f1de_0
  - pycparser=2.21=pyhd8ed1ab_0
  - pygments=2.14.0=pyhd8ed1ab_0
  - pyparsing=3.1.1=pyhd8ed1ab_0
  - pyrsistent=0.17.3=py36h8f6f2f9_2
  - python=3.6.15=hb7a2778_0_cpython
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python_abi=3.6=2_cp36m
  - pytz=2023.3.post1=pyhd8ed1ab_0
  - pyzmq=22.3.0=py36h7068817_0
  - rdkit=2021.03.5=py36hbacbb34_0
  - readline=8.2=h8228510_1
  - reportlab=3.5.68=py36h3e18861_0
  - scikit-learn=0.24.2=py36hc89565f_1
  - scikit-learn-extra=0.2.0=py36h84e8a9e_0
  - scipy=1.5.3=py36h81d768a_1
  - seaborn=0.11.2=hd8ed1ab_0
  - seaborn-base=0.11.2=pyhd8ed1ab_0
  - send2trash=1.8.2=pyh41d4057_0
  - setuptools=49.6.0=py36h5fab9bb_3
  - six=1.16.0=pyh6c4a22f_0
  - sqlalchemy=1.4.25=py36h8f6f2f9_0
  - sqlite=3.43.0=h2c6b66d_0
  - statsmodels=0.12.2=py36he33b4a0_0
  - tensorflow-gpu=1.2.0=py36_1
  - terminado=0.12.1=py36h5fab9bb_0
  - testpath=0.6.0=pyhd8ed1ab_0
  - tfbio-gpu=0.3=py36_0
  - threadpoolctl=3.1.0=pyh8a188c0_0
  - tk=8.6.12=h27826a3_0
  - tornado=6.1=py36h8f6f2f9_1
  - traitlets=4.3.3=pyhd8ed1ab_2
  - typing_extensions=4.1.1=pyha770c72_0
  - wcwidth=0.2.6=pyhd8ed1ab_0
  - webencodings=0.5.1=py_1
  - wheel=0.36.2=pyhd3deb0d_0
  - widgetsnbextension=3.5.1=py36_0
  - xorg-kbproto=1.0.7=h7f98852_1002
  - xorg-libice=1.1.1=hd590300_0
  - xorg-libsm=1.2.4=h7391055_0
  - xorg-libx11=1.8.4=h0b41bf4_0
  - xorg-libxau=1.0.11=hd590300_0
  - xorg-libxdmcp=1.1.3=h7f98852_0
  - xorg-libxext=1.3.4=h0b41bf4_2
  - xorg-libxrender=0.9.10=h7f98852_1003
  - xorg-renderproto=0.11.1=h7f98852_1002
  - xorg-xextproto=7.3.0=h0b41bf4_1003
  - xorg-xproto=7.0.31=h7f98852_1007
  - xz=5.2.6=h166bdaf_0
  - zeromq=4.3.4=h9c3ff4c_1
  - zipp=3.6.0=pyhd8ed1ab_0
  - zlib=1.2.13=hd590300_5
  - zstd=1.5.5=hfc55251_0