49 lines
964 B
TOML
49 lines
964 B
TOML
[project]
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name = "SIME"
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version = "1.0.0"
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description = "Structure-Informed Macrolide Expansion with MolE antimicrobial prediction"
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readme = "README.md"
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requires-python = ">=3.7"
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license = {text = "MIT"}
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dependencies = [
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"certifi>=2019.11.28",
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"Click>=8.0.0",
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"Flask>=1.1.1",
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"itsdangerous>=1.1.0",
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"Jinja2>=2.10.3",
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"MarkupSafe>=1.1.1",
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"MolVS>=0.1.1",
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"numpy>=1.20.0",
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"olefile>=0.46",
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"pandas>=1.3.0",
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"Pillow>=7.0.0",
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"pycairo>=1.19.0",
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"python-dateutil>=2.8.1",
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"pytz>=2019.3",
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"six>=1.14.0",
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"Werkzeug>=0.16.0",
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]
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[project.optional-dependencies]
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mole = [
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"torch>=1.9.0",
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"torch-geometric>=2.0.0",
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"scipy>=1.7.0",
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"scikit-learn>=1.0.0",
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"xgboost>=1.5.0",
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"rdkit>=2022.03.1",
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"openpyxl>=3.0.0",
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"pyyaml>=5.4.0",
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]
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[build-system]
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requires = ["setuptools>=45", "wheel"]
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build-backend = "setuptools.build_meta"
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[tool.uv]
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dev-dependencies = []
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[tool.uv.sources]
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