lingyuzeng
c0ead42384
Implement the standard/non-standard/not-macrolactone classification layer and integrate it into analyzer, fragmenter, and CLI outputs. Port the remaining legacy package capabilities into new visualization and workflow modules, restore batch/statistics/SDF scripts on top of the flat CSV workflow, and update active docs to the new package API.
25 lines
591 B
TOML
25 lines
591 B
TOML
[workspace]
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authors = ["hotwa <pylyzeng@gmail.com>"]
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channels = ["conda-forge"]
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name = "macro_lactone_toolkit"
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platforms = ["osx-arm64", "linux-64"]
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version = "0.1.0"
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[tasks]
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test = "pytest"
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lint = "python -m compileall src"
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smoke-import = "python -c \"import macro_lactone_toolkit\""
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macro-lactone-toolkit = "python -m macro_lactone_toolkit.cli"
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[dependencies]
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python = "3.12.*"
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pip = ">=24,<26"
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pytest = ">=8.3,<9"
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rdkit = ">=2025.9.1,<2026"
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pandas = ">=2.3.3,<3"
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numpy = ">=2.3.4,<3"
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matplotlib = ">=3.10,<4"
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[pypi-dependencies]
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macro_lactone_toolkit = { path = ".", editable = true }
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