environment.yml

name: diffdock
channels:
  - pytorch
  - defaults
dependencies:
  - blas=1.0
  - brotlipy=0.7.0
  - bzip2=1.0.8
  - ca-certificates=2022.07.19
  - certifi=2022.9.14
  - cffi=1.15.1
  - charset-normalizer=2.0.4
  - cryptography=37.0.1
  - ffmpeg=4.3
  - freetype=2.11.0
  - gettext=0.21.0
  - giflib=5.2.1
  - gmp=6.2.1
  - gnutls=3.6.15
  - icu=58.2
  - idna=3.3
  - intel-openmp=2021.4.0
  - jpeg=9e
  - lame=3.100
  - lcms2=2.12
  - lerc=3.0
  - libcxx=14.0.6
  - libdeflate=1.8
  - libffi=3.3
  - libiconv=1.16
  - libidn2=2.3.2
  - libpng=1.6.37
  - libtasn1=4.16.0
  - libtiff=4.4.0
  - libunistring=0.9.10
  - libwebp=1.2.2
  - libwebp-base=1.2.2
  - libxml2=2.9.14
  - llvm-openmp=14.0.6
  - lz4-c=1.9.3
  - mkl=2021.4.0
  - mkl-service=2.4.0
  - mkl_fft=1.3.1
  - mkl_random=1.2.2
  - ncurses=6.3
  - nettle=3.7.3
  - numpy=1.23.1
  - numpy-base=1.23.1
  - openh264=2.1.1
  - openssl=1.1.1q
  - pillow=9.2.0
  - pip=22.2.2
  - pycparser=2.21
  - pyopenssl=22.0.0
  - pysocks=1.7.1
  - python=3.9.13
  - pytorch=1.12.1
  - readline=8.1.2
  - requests=2.28.1
  - setuptools=63.4.1
  - six=1.16.0
  - sqlite=3.39.3
  - tk=8.6.12
  - torchaudio=0.12.1
  - torchvision=0.13.1
  - typing_extensions=4.3.0
  - tzdata=2022c
  - urllib3=1.26.11
  - wheel=0.37.1
  - xz=5.2.6
  - zlib=1.2.12
  - zstd=1.5.2
  - pip:
    - biopandas==0.4.1
    - biopython==1.79
    - e3nn==0.5.0
    - jinja2==3.1.2
    - joblib==1.2.0
    - markupsafe==2.1.1
    - mpmath==1.2.1
    - networkx==2.8.7
    - opt-einsum==3.3.0
    - opt-einsum-fx==0.1.4
    - packaging==21.3
    - pandas==1.5.0
    - pyaml==21.10.1
    - pyparsing==3.0.9
    - python-dateutil==2.8.2
    - pytz==2022.4
    - pyyaml==6.0
    - rdkit-pypi==2022.3.5
    - scikit-learn==1.1.2
    - scipy==1.9.1
    - spyrmsd==0.5.2
    - sympy==1.11.1
    - threadpoolctl==3.1.0
    - torch-cluster==1.6.0
    - torch-geometric==2.1.0.post1
    - torch-scatter==2.0.9
    - torch-sparse==0.6.15
    - torch-spline-conv==1.2.1
    - tqdm==4.64.1