PROST-3D/requirements.yml at main · ShahidIqb/PROST-3D · GitHub

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name: PROST-3D
channels:
  - plotly
  - openbabel
  - anaconda
  - salilab
  - conda-forge
  - defaults
dependencies:
  - _pytorch_select=0.1=cpu_0
  - appnope=0.1.2=py36hecd8cb5_1001
  - backcall=0.2.0=pyhd3eb1b0_0
  - biopython=1.79=py36hfa26744_0
  - blas=1.0=mkl
  - boost=1.74.0=py36h9149184_3
  - boost-cpp=1.74.0=hbdcdab7_3
  - boost-mac=1.57.0=0
  - bzip2=1.0.8=h1de35cc_0
  - ca-certificates=2022.4.26=hecd8cb5_0
  - cairo=1.16.0=h691a603_2
  - certifi=2021.5.30=py36hecd8cb5_0
  - cffi=1.14.6=py36h2125817_0
  - colorama=0.4.4=pyhd3eb1b0_0
  - cycler=0.11.0=pyhd3eb1b0_0
  - decorator=5.1.1=pyhd3eb1b0_0
  - dssp=2.2.1=0
  - fftw=3.3.9=h9ed2024_1
  - fontconfig=2.13.1=ha9ee91d_0
  - freetype=2.11.0=hd8bbffd_0
  - gettext=0.21.0=h7535e17_0
  - glib=2.69.1=h8346a28_1
  - greenlet=1.1.1=py36h23ab428_0
  - hdf5-1106=1.10.6=0
  - icu=68.1=h23ab428_0
  - intel-openmp=2022.0.0=hecd8cb5_3615
  - ipython=7.16.1=py36h5ca1d4c_0
  - ipython_genutils=0.2.0=pyhd3eb1b0_1
  - jedi=0.18.0=py36hecd8cb5_1
  - joblib=1.0.1=pyhd3eb1b0_0
  - jpeg=9e=hca72f7f_0
  - khronos-opencl-icd-loader=2022.01.04=h0d85af4_0
  - kiwisolver=1.3.1=py36h23ab428_0
  - lcms2=2.12=hf1fd2bf_0
  - libcxx=12.0.0=h2f01273_0
  - libffi=3.3=hb1e8313_2
  - libgfortran=3.0.1=h93005f0_2
  - libiconv=1.16=hca72f7f_2
  - libpng=1.6.37=ha441bb4_0
  - libprotobuf=3.17.2=h2842e9f_1
  - libtiff=4.2.0=h87d7836_0
  - libwebp-base=1.2.2=hca72f7f_0
  - libxml2=2.9.12=h93ec3fd_0
  - llvm-openmp=12.0.0=h0dcd299_1
  - lz4-c=1.9.3=h23ab428_1
  - matplotlib=2.2.3=py36h54f8f79_0
  - matplotlib-base=3.3.4=py36h8b3ea08_0
  - mkl=2019.4=233
  - mkl-service=2.3.0=py36h9ed2024_0
  - mkl_fft=1.3.0=py36ha059aab_0
  - mkl_random=1.1.1=py36h959d312_0
  - modeller=10.1=py36_1
  - molvs=0.1.1=py_0
  - ncurses=6.3=hca72f7f_3
  - ninja=1.10.2=hecd8cb5_5
  - ninja-base=1.10.2=haf03e11_5
  - numpy-base=1.19.2=py36hcfb5961_0
  - ocl_icd_wrapper_apple=1.0.0=hbcb3906_0
  - olefile=0.46=py36_0
  - openbabel=2.4.1=py36_6
  - openjpeg=2.4.0=h66ea3da_0
  - openmm=7.6.0=py36hcffba7f_0_khronos
  - openssl=1.1.1q=hca72f7f_0
  - packaging=21.3=pyhd3eb1b0_0
  - pandas=1.1.5=py36hb2f4e1b_0
  - parso=0.8.3=pyhd3eb1b0_0
  - pcre=8.45=h23ab428_0
  - pdbfixer=1.8.1=pyh6c4a22f_0
  - pexpect=4.8.0=pyhd3eb1b0_3
  - pickleshare=0.7.5=pyhd3eb1b0_1003
  - pip=21.2.2=py36hecd8cb5_0
  - pixman=0.40.0=h9ed2024_1
  - plotly=5.7.0=py_0
  - prompt-toolkit=3.0.20=pyhd3eb1b0_0
  - protobuf=3.17.2=py36h23ab428_0
  - ptyprocess=0.7.0=pyhd3eb1b0_2
  - pycairo=1.19.1=py36h06c6e95_0
  - pycparser=2.21=pyhd3eb1b0_0
  - pygments=2.11.2=pyhd3eb1b0_0
  - python=3.6.13=h88f2d9e_0
  - python-dateutil=2.8.2=pyhd3eb1b0_0
  - python_abi=3.6=2_cp36m
  - pytz=2021.3=pyhd3eb1b0_0
  - rdkit=2021.03.5=py36h1bac442_0
  - readline=8.1.2=hca72f7f_1
  - reportlab=3.5.67=py36h13d60c0_1
  - scikit-learn=0.23.2=py36h959d312_0
  - scipy=1.5.2=py36h912ce22_0
  - setuptools=58.0.4=py36hecd8cb5_0
  - six=1.16.0=pyhd3eb1b0_1
  - sqlalchemy=1.4.22=py36h9ed2024_0
  - sqlite=3.38.5=h707629a_0
  - tenacity=8.0.1=py36hecd8cb5_0
  - tensorboardx=2.2=pyhd3eb1b0_0
  - threadpoolctl=2.2.0=pyh0d69192_0
  - tk=8.6.12=h5d9f67b_0
  - tornado=6.1=py36h9ed2024_0
  - tqdm=4.63.0=pyhd3eb1b0_0
  - traitlets=4.3.3=py36hecd8cb5_0
  - typing_extensions=4.1.1=pyh06a4308_0
  - wcwidth=0.2.5=pyhd3eb1b0_0
  - wheel=0.37.1=pyhd3eb1b0_0
  - xz=5.2.5=hca72f7f_1
  - zipp=3.6.0=pyhd3eb1b0_0
  - zlib=1.2.12=h4dc903c_2
  - zstd=1.4.9=h322a384_0
  - pip:
    - cloudpickle==2.1.0
    - dataclasses==0.8
    - descriptastorus==2.3.0.6
    - future==0.18.2
    - hyperopt==0.2.7
    - importlib-metadata==4.8.3
    - importlib-resources==5.4.0
    - mypy-extensions==0.4.3
    - networkx==2.3
    - numpy==1.19.5
    - pandas-flavor==0.2.0
    - pillow==8.4.0
    - pmapper==0.4.1
    - py4j==0.10.9.5
    - pyparsing==3.0.7
    - rdkit-pypi==2021.9.4
    - torch==1.10.2
    - torchvision==0.11.3
    - typed-argument-parser==1.7.2
    - typing-inspect==0.7.1
    - xarray==0.16.2