master-thesis-code/chemspace.yml at main · Knerten0815/master-thesis-code · GitHub

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name: chemspace
channels:
  - conda-forge
  - bioconda
  - defaults
dependencies:
  - asttokens=2.4.1=pyhd8ed1ab_0
  - bzip2=1.0.8=h2466b09_7
  - ca-certificates=2024.8.30=h56e8100_0
  - colorama=0.4.6=pyhd8ed1ab_0
  - comm=0.2.2=pyhd8ed1ab_0
  - cpython=3.11.10=py311hd8ed1ab_3
  - debugpy=1.8.9=py311hda3d55a_0
  - decorator=5.1.1=pyhd8ed1ab_0
  - exceptiongroup=1.2.2=pyhd8ed1ab_0
  - executing=2.1.0=pyhd8ed1ab_0
  - importlib-metadata=8.5.0=pyha770c72_0
  - ipykernel=6.29.5=pyh4bbf305_0
  - ipython=8.29.0=pyh7428d3b_0
  - jedi=0.19.2=pyhff2d567_0
  - jupyter_client=8.6.3=pyhd8ed1ab_0
  - jupyter_core=5.7.2=pyh5737063_1
  - krb5=1.21.3=hdf4eb48_0
  - libexpat=2.6.4=he0c23c2_0
  - libffi=3.4.2=h8ffe710_5
  - libsodium=1.0.20=hc70643c_0
  - libsqlite=3.47.0=h2466b09_1
  - libzlib=1.3.1=h2466b09_2
  - matplotlib-inline=0.1.7=pyhd8ed1ab_0
  - nest-asyncio=1.6.0=pyhd8ed1ab_0
  - openssl=3.4.0=h2466b09_0
  - packaging=24.2=pyhff2d567_1
  - parso=0.8.4=pyhd8ed1ab_0
  - pickleshare=0.7.5=py_1003
  - pip=24.3.1=pyh8b19718_0
  - platformdirs=4.3.6=pyhd8ed1ab_0
  - prompt-toolkit=3.0.48=pyha770c72_0
  - psutil=6.1.0=py311he736701_0
  - pure_eval=0.2.3=pyhd8ed1ab_0
  - pygments=2.18.0=pyhd8ed1ab_0
  - python=3.11.10=hce54a09_3_cpython
  - python-dateutil=2.9.0.post0=pyhff2d567_0
  - python_abi=3.11=5_cp311
  - pywin32=307=py311hda3d55a_3
  - pyzmq=26.2.0=py311h484c95c_3
  - setuptools=75.5.0=pyhff2d567_0
  - six=1.16.0=pyh6c4a22f_0
  - stack_data=0.6.2=pyhd8ed1ab_0
  - tk=8.6.13=h5226925_1
  - tornado=6.4.2=py311he736701_0
  - traitlets=5.14.3=pyhd8ed1ab_0
  - typing_extensions=4.12.2=pyha770c72_0
  - ucrt=10.0.22621.0=h57928b3_1
  - vc=14.3=ha32ba9b_23
  - vc14_runtime=14.42.34433=he29a5d6_23
  - vs2015_runtime=14.42.34433=hdffcdeb_23
  - wcwidth=0.2.13=pyhd8ed1ab_0
  - wheel=0.45.0=pyhd8ed1ab_0
  - xz=5.2.6=h8d14728_0
  - zeromq=4.3.5=ha9f60a1_7
  - zipp=3.21.0=pyhd8ed1ab_1
  - pip:
      - absl-py==2.1.0
      - blinker==1.9.0
      - certifi==2024.8.30
      - charset-normalizer==3.4.0
      - click==8.1.7
      - contourpy==1.3.1
      - cycler==0.12.1
      - deprecated==1.2.15
      - filelock==3.16.1
      - flask==3.1.0
      - flask-cors==5.0.0
      - fonttools==4.55.0
      - fsspec==2024.10.0
      - grpcio==1.68.0
      - idna==3.10
      - itsdangerous==2.2.0
      - jinja2==3.1.4
      - joblib==1.4.2
      - kiwisolver==1.4.7
      - llvmlite==0.43.0
      - lxml==4.9.4
      - markdown==3.7
      - markupsafe==3.0.2
      - matchms==0.28.2
      - matplotlib==3.7.2
      - mpmath==1.3.0
      - git+https://github.com/florian-huber/ms_chemical_space_explorer.git # modified
      - ms2deepscore==2.4.0
      - networkx==3.4.2
      - numba==0.60.0
      - numpy==1.26.4
      - pandas==2.2.3
      - pickydict==0.5.0
      - pillow==11.0.0
      - protobuf==5.28.3
      - pubchempy==1.0.4
      - pynndescent==0.5.13
      - pyparsing==3.0.9
      - pyteomics==4.7.5
      - pytz==2024.2
      - pyyaml==6.0.2
      - rdkit==2024.3.6
      - requests==2.32.3
      - scikit-learn==1.5.2
      - scipy==1.14.1
      - sparsestack==0.6.2
      - sympy==1.13.1
      - tensorboard==2.18.0
      - tensorboard-data-server==0.7.2
      - threadpoolctl==3.5.0
      - torch==2.5.1
      - torchvision==0.20.1
      - tqdm==4.67.0
      - tzdata==2024.2
      - urllib3==2.2.3
      - werkzeug==3.1.3
      - wrapt==1.16.0
prefix: D:\Programmierung\anaconda3\envs\chemspace