Structure_MASST_App/requirements.yml at main · Wang-Bioinformatics-Lab/Structure_MASST_App · GitHub

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name: StructureMASST_env
channels:
  - conda-forge
  - bioconda
  - defaults
dependencies:
  # Core
  - python=3.12
  - pandas=2.2.*
  - numpy>=1.26.4
  - pyarrow>=15
  - requests>=2.31
  - requests-cache>=1.2
  - tqdm>=4.66
  - streamlit>=1.45
  - lxml>=5.2
  - beautifulsoup4>=4.12
  - anytree>=2.12
  - matplotlib
  - networkx
  - pillow
  - pyteomics>=4.6
  - ete3
  - psycopg2
  - black
  - pytest

  # Nextflow & Java (for nextflow)
  - openjdk=11
  - nextflow

  # RDKit: prefer conda-forge build (stable & fast)
  - rdkit=2024.09.6

  - pip
  - pip:
      - formula_validation
      - wikidata-dl
      - git+https://github.com/Wang-Bioinformatics-Lab/GNPSDataPackage.git
      - dash_extensions
      - python-dotenv
      - streamlit_ketcher
      - umami-analytics
      - celery==5.2.2
      - redis