TAGMol/environment.yml at main · Dornavineeth/TAGMol · GitHub

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name: tagmol
channels:
  - pytorch
  - pyg
  - nvidia
  - conda-forge
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_kmp_llvm
  - absl-py=1.4.0=pyhd8ed1ab_0
  - aiohttp=3.8.5=py38h01eb140_0
  - aiosignal=1.3.1=pyhd8ed1ab_0
  - async-timeout=4.0.2=pyhd8ed1ab_0
  - attrs=23.1.0=pyh71513ae_1
  - biopython=1.81=py38h1de0b5d_0
  - blas=2.116=mkl
  - blas-devel=3.9.0=16_linux64_mkl
  - blinker=1.6.2=pyhd8ed1ab_0
  - boost=1.74.0=py38h2b96118_5
  - boost-cpp=1.74.0=h75c5d50_8
  - brotli=1.0.9=h166bdaf_9
  - brotli-bin=1.0.9=h166bdaf_9
  - brotli-python=1.0.9=py38hfa26641_9
  - bzip2=1.0.8=h7f98852_4
  - c-ares=1.19.1=hd590300_0
  - ca-certificates=2023.5.7=hbcca054_0
  - cachetools=4.2.4=pyhd8ed1ab_0
  - cairo=1.16.0=ha61ee94_1014
  - certifi=2023.5.7=pyhd8ed1ab_0
  - cffi=1.15.1=py38h4a40e3a_3
  - charset-normalizer=3.1.0=pyhd8ed1ab_0
  - colorama=0.4.6=pyhd8ed1ab_0
  - contourpy=1.1.0=py38h7f3f72f_0
  - cryptography=41.0.2=py38hcdda232_0
  - cuda=11.6.1=0
  - cuda-cccl=11.6.55=hf6102b2_0
  - cuda-command-line-tools=11.6.2=0
  - cuda-compiler=11.6.2=0
  - cuda-cudart=11.6.55=he381448_0
  - cuda-cudart-dev=11.6.55=h42ad0f4_0
  - cuda-cuobjdump=11.6.124=h2eeebcb_0
  - cuda-cupti=11.6.124=h86345e5_0
  - cuda-cuxxfilt=11.6.124=hecbf4f6_0
  - cuda-driver-dev=11.6.55=0
  - cuda-gdb=12.2.53=0
  - cuda-libraries=11.6.1=0
  - cuda-libraries-dev=11.6.1=0
  - cuda-memcheck=11.8.86=0
  - cuda-nsight=12.2.53=0
  - cuda-nsight-compute=12.2.0=0
  - cuda-nvcc=11.6.124=hbba6d2d_0
  - cuda-nvdisasm=12.2.53=0
  - cuda-nvml-dev=11.6.55=haa9ef22_0
  - cuda-nvprof=12.2.60=0
  - cuda-nvprune=11.6.124=he22ec0a_0
  - cuda-nvrtc=11.6.124=h020bade_0
  - cuda-nvrtc-dev=11.6.124=h249d397_0
  - cuda-nvtx=11.6.124=h0630a44_0
  - cuda-nvvp=12.2.60=0
  - cuda-runtime=11.6.1=0
  - cuda-samples=11.6.101=h8efea70_0
  - cuda-sanitizer-api=12.2.53=0
  - cuda-toolkit=11.6.1=0
  - cuda-tools=11.6.1=0
  - cuda-visual-tools=11.6.1=0
  - cycler=0.11.0=pyhd8ed1ab_0
  - easydict=1.9=py_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
  - fonttools=4.40.0=py38h01eb140_0
  - freetype=2.12.1=hca18f0e_1
  - freetype-py=2.3.0=pyhd8ed1ab_0
  - frozenlist=1.4.0=py38h01eb140_0
  - gds-tools=1.7.0.149=0
  - gettext=0.21.1=h27087fc_0
  - google-auth=1.35.0=pyh6c4a22f_0
  - google-auth-oauthlib=1.0.0=pyhd8ed1ab_0
  - greenlet=2.0.2=py38h17151c0_1
  - grpcio=1.56.2=py38h94a1851_0
  - icu=70.1=h27087fc_0
  - idna=3.4=pyhd8ed1ab_0
  - importlib-metadata=6.8.0=pyha770c72_0
  - importlib-resources=5.12.0=pyhd8ed1ab_0
  - importlib_resources=5.12.0=pyhd8ed1ab_0
  - jinja2=3.1.2=pyhd8ed1ab_1
  - joblib=1.3.0=pyhd8ed1ab_1
  - kiwisolver=1.4.4=py38h43d8883_1
  - lcms2=2.15=haa2dc70_1
  - ld_impl_linux-64=2.40=h41732ed_0
  - lerc=4.0.0=h27087fc_0
  - libabseil=20230125.3=cxx17_h59595ed_0
  - libblas=3.9.0=16_linux64_mkl
  - libbrotlicommon=1.0.9=h166bdaf_9
  - libbrotlidec=1.0.9=h166bdaf_9
  - libbrotlienc=1.0.9=h166bdaf_9
  - libcblas=3.9.0=16_linux64_mkl
  - libcublas=11.9.2.110=h5e84587_0
  - libcublas-dev=11.9.2.110=h5c901ab_0
  - libcufft=10.7.1.112=hf425ae0_0
  - libcufft-dev=10.7.1.112=ha5ce4c0_0
  - libcufile=1.7.0.149=0
  - libcufile-dev=1.7.0.149=0
  - libcurand=10.3.3.53=0
  - libcurand-dev=10.3.3.53=0
  - libcusolver=11.3.4.124=h33c3c4e_0
  - libcusparse=11.7.2.124=h7538f96_0
  - libcusparse-dev=11.7.2.124=hbbe9722_0
  - libdeflate=1.18=h0b41bf4_0
  - 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=2.76.3=hebfc3b9_0
  - libgomp=13.1.0=he5830b7_0
  - libgrpc=1.56.2=h3905398_0
  - libhwloc=2.9.1=hd6dc26d_0
  - libiconv=1.17=h166bdaf_0
  - libjpeg-turbo=2.1.5.1=h0b41bf4_0
  - liblapack=3.9.0=16_linux64_mkl
  - liblapacke=3.9.0=16_linux64_mkl
  - libnpp=11.6.3.124=hd2722f0_0
  - libnpp-dev=11.6.3.124=h3c42840_0
  - libnsl=2.0.0=h7f98852_0
  - libnvjpeg=11.6.2.124=hd473ad6_0
  - libnvjpeg-dev=11.6.2.124=hb5906b9_0
  - libpng=1.6.39=h753d276_0
  - libprotobuf=4.23.3=hd1fb520_0
  - libsqlite=3.42.0=h2797004_0
  - libstdcxx-ng=13.1.0=hfd8a6a1_0
  - libtiff=4.5.1=h8b53f26_0
  - libuuid=2.38.1=h0b41bf4_0
  - libwebp-base=1.3.1=hd590300_0
  - libxcb=1.13=h7f98852_1004
  - libxml2=2.10.3=hca2bb57_4
  - libzlib=1.2.13=hd590300_5
  - llvm-openmp=16.0.6=h4dfa4b3_0
  - markdown=3.4.3=pyhd8ed1ab_0
  - markupsafe=2.1.3=py38h01eb140_0
  - matplotlib-base=3.7.1=py38hd6c3c57_0
  - mkl=2022.1.0=h84fe81f_915
  - mkl-devel=2022.1.0=ha770c72_916
  - mkl-include=2022.1.0=h84fe81f_915
  - multidict=6.0.4=py38h1de0b5d_0
  - munkres=1.1.4=pyh9f0ad1d_0
  - ncurses=6.4=hcb278e6_0
  - nsight-compute=2023.2.0.16=0
  - numpy=1.23.5=py38h7042d01_0
  - oauthlib=3.2.2=pyhd8ed1ab_0
  - openbabel=3.1.1=py38h3c5e4c7_5
  - openjpeg=2.5.0=hfec8fc6_2
  - openssl=3.1.1=hd590300_1
  - packaging=23.1=pyhd8ed1ab_0
  - pandas=2.0.3=py38h01efb38_0
  - pcre2=10.40=hc3806b6_0
  - pillow=9.5.0=py38h961100d_0
  - pip=23.1.2=pyhd8ed1ab_0
  - pixman=0.40.0=h36c2ea0_0
  - platformdirs=3.8.0=pyhd8ed1ab_0
  - pooch=1.7.0=pyha770c72_3
  - protobuf=4.23.3=py38h830738e_0
  - psutil=5.9.5=py38h1de0b5d_0
  - pthread-stubs=0.4=h36c2ea0_1001
  - pyasn1=0.4.8=py_0
  - pyasn1-modules=0.2.7=py_0
  - pycairo=1.24.0=py38h1a1917b_0
  - pycparser=2.21=pyhd8ed1ab_0
  - pyg=2.2.0=py38_torch_1.13.0_cu116
  - pyjwt=2.8.0=pyhd8ed1ab_0
  - pyopenssl=23.2.0=pyhd8ed1ab_1
  - pyparsing=3.1.0=pyhd8ed1ab_0
  - pysocks=1.7.1=pyha2e5f31_6
  - python=3.8.17=he550d4f_0_cpython
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python-lmdb=1.4.1=py38h8dc9893_0
  - python-tzdata=2023.3=pyhd8ed1ab_0
  - python_abi=3.8=3_cp38
  - pytorch=1.13.1=py3.8_cuda11.6_cudnn8.3.2_0
  - pytorch-cluster=1.6.0=py38_torch_1.13.0_cu116
  - pytorch-cuda=11.6=h867d48c_1
  - pytorch-mutex=1.0=cuda
  - pytorch-scatter=2.1.0=py38_torch_1.13.0_cu116
  - pytorch-sparse=0.6.15=py38_torch_1.13.0_cu116
  - pytz=2023.3=pyhd8ed1ab_0
  - pyu2f=0.1.5=pyhd8ed1ab_0
  - pyyaml=6.0=py38h0a891b7_5
  - rdkit=2022.03.2=py38ha829ea6_1
  - re2=2023.03.02=h8c504da_0
  - readline=8.2=h8228510_1
  - reportlab=4.0.4=py38h01eb140_0
  - requests=2.31.0=pyhd8ed1ab_0
  - requests-oauthlib=1.3.1=pyhd8ed1ab_0
  - rlpycairo=0.2.0=pyhd8ed1ab_0
  - rsa=4.9=pyhd8ed1ab_0
  - scikit-learn=1.3.0=py38hc099248_0
  - scipy=1.10.1=py38h59b608b_3
  - setuptools=68.0.0=pyhd8ed1ab_0
  - six=1.16.0=pyh6c4a22f_0
  - sqlalchemy=2.0.18=py38h01eb140_0
  - tbb=2021.9.0=hf52228f_0
  - tensorboard=2.13.0=pyhd8ed1ab_0
  - tensorboard-data-server=0.7.0=py38h3d167d9_0
  - threadpoolctl=3.1.0=pyh8a188c0_0
  - tk=8.6.12=h27826a3_0
  - tqdm=4.65.0=pyhd8ed1ab_1
  - typing-extensions=4.7.1=hd8ed1ab_0
  - typing_extensions=4.7.1=pyha770c72_0
  - unicodedata2=15.0.0=py38h0a891b7_0
  - urllib3=2.0.3=pyhd8ed1ab_1
  - werkzeug=2.3.6=pyhd8ed1ab_0
  - wheel=0.40.0=pyhd8ed1ab_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
  - yaml=0.2.5=h7f98852_2
  - yarl=1.9.2=py38h01eb140_0
  - zipp=3.15.0=pyhd8ed1ab_0
  - zlib=1.2.13=hd590300_5
  - zstd=1.5.2=h3eb15da_6
  - pip:
      - amqp==5.1.1
      - annotated-types==0.5.0
      - autodocktools-py3==1.5.7.post1+9.gda0c87c
      - backports-zoneinfo==0.2.1
      - billiard==3.6.4.0
      - celery==5.2.7
      - click==8.1.3
      - click-didyoumean==0.3.0
      - click-plugins==1.1.1
      - click-repl==0.3.0
      - install==1.3.5
      - kombu==5.3.1
      - meeko==0.1.dev3
      - minio==7.1.15
      - mmcif-pdbx==2.0.1
      - pdb2pqr==3.6.1
      - prompt-toolkit==3.0.39
      - propka==3.5.0
      - pydantic==2.0.2
      - pydantic-core==2.1.2
      - pydantic-settings==2.0.1
      - python-dotenv==1.0.0
      - redis==4.6.0
      - vina==1.2.2
      - vine==5.0.0
      - wcwidth==0.2.6