diffdock / environment.yml
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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