FragOPT/environment.yml at main · WxyChem/FragOPT · GitHub

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name: FragOPT
channels:
  - conda-forge
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/msys2
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/pro
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/r
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/free
  - https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - biopython=1.79=py38h497a2fe_1
  - blas=1.0=mkl
  - bottleneck=1.3.7=py38ha9d4c09_0
  - brotli=1.0.9=h166bdaf_7
  - brotli-bin=1.0.9=h166bdaf_7
  - brotli-python=1.0.9=py38h6a678d5_8
  - ca-certificates=2025.8.3=hbd8a1cb_0
  - cairo=1.16.0=h6cf1ce9_1008
  - cycler=0.12.1=pyhd8ed1ab_0
  - expat=2.4.8=h27087fc_0
  - fontconfig=2.14.0=h8e229c2_0
  - freetype=2.10.4=h0708190_1
  - gettext=0.19.8.1=h73d1719_1008
  - icu=68.2=h9c3ff4c_0
  - importlib_resources=6.4.5=pyhd8ed1ab_0
  - intel-openmp=2023.1.0=hdb19cb5_46306
  - jbig=2.1=h7f98852_2003
  - joblib=1.4.2=py38h06a4308_0
  - jpeg=9e=h166bdaf_1
  - lcms2=2.12=hddcbb42_0
  - ld_impl_linux-64=2.40=h12ee557_0
  - lerc=2.2.1=h9c3ff4c_0
  - libbrotlicommon=1.0.9=h166bdaf_7
  - libbrotlidec=1.0.9=h166bdaf_7
  - libbrotlienc=1.0.9=h166bdaf_7
  - libdeflate=1.7=h7f98852_5
  - libffi=3.4.4=h6a678d5_1
  - libgcc-ng=11.2.0=h1234567_1
  - libgfortran-ng=11.2.0=h00389a5_1
  - libgfortran5=11.2.0=h1234567_1
  - libglib=2.68.4=h174f98d_1
  - libgomp=11.2.0=h1234567_1
  - libiconv=1.17=h166bdaf_0
  - libpng=1.6.37=h21135ba_2
  - libstdcxx-ng=11.2.0=h1234567_1
  - libtiff=4.3.0=hf544144_1
  - libuuid=2.32.1=h7f98852_1000
  - libwebp-base=1.2.2=h7f98852_1
  - libxcb=1.17.0=h9b100fa_0
  - libxml2=2.9.12=h72842e0_0
  - lz4-c=1.9.3=h9c3ff4c_1
  - matplotlib-base=3.7.2=py38h1128e8f_0
  - mkl=2023.1.0=h213fc3f_46344
  - mkl-service=2.4.0=py38h5eee18b_1
  - mkl_fft=1.3.8=py38h5eee18b_0
  - mkl_random=1.2.4=py38hdb19cb5_0
  - munkres=1.1.4=pyh9f0ad1d_0
  - ncurses=6.5=h7934f7d_0
  - numexpr=2.8.4=py38hc78ab66_1
  - numpy=1.24.3=py38hf6e8229_1
  - numpy-base=1.24.3=py38h060ed82_1
  - olefile=0.47=pyhd8ed1ab_0
  - openbabel=3.1.1=py38hd2c4bc0_2
  - openjpeg=2.4.0=hb52868f_1
  - openssl=3.0.17=h5eee18b_0
  - pandas=2.0.3=py38h1128e8f_0
  - patsy=0.5.6=pyhd8ed1ab_0
  - pcre=8.45=h9c3ff4c_0
  - pip=24.2=py38h06a4308_0
  - pixman=0.40.0=h36c2ea0_0
  - platformdirs=3.10.0=py38h06a4308_0
  - pooch=1.7.0=py38h06a4308_0
  - prody=2.2.0=py38hfa26641_0
  - pthread-stubs=0.3=h0ce48e5_1
  - pysocks=1.7.1=py38h06a4308_0
  - python=3.8.20=he870216_0
  - python-dateutil=2.9.0post0=py38h06a4308_2
  - python-tzdata=2025.2=pyhd3eb1b0_0
  - python_abi=3.8=2_cp38
  - pytz=2024.1=py38h06a4308_0
  - readline=8.3=hc2a1206_0
  - scikit-learn=1.3.0=py38h1128e8f_1
  - scipy=1.10.1=py38hf6e8229_1
  - seaborn=0.13.2=hd8ed1ab_2
  - seaborn-base=0.13.2=pyhd8ed1ab_2
  - setuptools=75.1.0=py38h06a4308_0
  - six=1.16.0=pyhd3eb1b0_1
  - sqlite=3.50.2=hb25bd0a_1
  - statsmodels=0.13.2=py38h6c62de6_0
  - tbb=2021.8.0=hdb19cb5_0
  - threadpoolctl=3.5.0=py38h2f386ee_0
  - tk=8.6.15=h54e0aa7_0
  - unicodedata2=14.0.0=py38h0a891b7_1
  - urllib3=2.2.3=py38h06a4308_0
  - wheel=0.44.0=py38h06a4308_0
  - xorg-libice=1.0.10=h7f98852_0
  - xorg-libsm=1.2.3=hd9c2040_1000
  - xorg-libx11=1.8.12=h9b100fa_1
  - xorg-libxau=1.0.12=h9b100fa_0
  - xorg-libxdmcp=1.1.5=h9b100fa_0
  - xorg-libxext=1.3.6=h9b100fa_0
  - xorg-libxrender=0.9.12=h9b100fa_0
  - xorg-xorgproto=2024.1=h5eee18b_1
  - xz=5.6.4=h5eee18b_1
  - zlib=1.2.13=h5eee18b_1
  - zstd=1.5.0=ha95c52a_0
  - pip:
      - absl-py==2.3.1
      - astunparse==1.6.3
      - cachetools==5.5.2
      - certifi==2025.8.3
      - charset-normalizer==3.4.0
      - cloudpickle==3.1.1
      - contourpy==1.1.1
      - filelock==3.16.1
      - flatbuffers==25.2.10
      - fonttools==4.57.0
      - fsspec==2025.3.0
      - gast==0.4.0
      - google-auth==2.40.3
      - google-auth-oauthlib==0.4.6
      - google-pasta==0.2.0
      - grpcio==1.70.0
      - h5py==3.11.0
      - idna==3.10
      - importlib-metadata==8.5.0
      - jinja2==3.1.6
      - keras==2.10.0
      - keras-preprocessing==1.1.2
      - kiwisolver==1.4.7
      - libclang==18.1.1
      - llvmlite==0.41.1
      - markdown==3.7
      - markupsafe==2.1.5
      - matplotlib==3.7.5
      - mpmath==1.3.0
      - networkx==3.1
      - numba==0.58.1
      - oauthlib==3.3.1
      - opt-einsum==3.4.0
      - packaging==25.0
      - pillow==10.4.0
      - protobuf==3.19.6
      - pyasn1==0.6.1
      - pyasn1-modules==0.4.2
      - pyparsing==3.1.4
      - rdkit==2024.3.5
      - requests==2.32.4
      - requests-oauthlib==2.0.0
      - rsa==4.9.1
      - shap==0.44.1
      - slicer==0.0.7
      - sympy==1.13.3
      - tensorboard==2.10.1
      - tensorboard-data-server==0.6.1
      - tensorboard-plugin-wit==1.8.1
      - tensorflow-estimator==2.10.0
      - tensorflow-gpu==2.10.0
      - tensorflow-io-gcs-filesystem==0.34.0
      - termcolor==2.4.0
      - torch==2.3.1+cpu
      - tqdm==4.67.1
      - typing-extensions==4.13.2
      - werkzeug==3.0.6
      - wrapt==1.17.3
      - xgboost-cpu==2.1.2
      - zipp==3.20.2
prefix: /home/xiaoyan/miniconda3/envs/FragOPT