ailsa/pyproject.toml at master · steinbeck/ailsa · GitHub

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[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project]
name = "ailsa"
version = "0.1.0"
description = "AILSA (AI + LSD + Agents): agentic Computer-Assisted Structure Elucidation of natural products from NMR data"
readme = "README.md"
license = "MIT"
requires-python = ">=3.10"
authors = [
    { name = "Christoph Steinbeck" }
]
keywords = ["nmr", "chemistry", "structure-elucidation", "case", "natural-products"]
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
    "click>=8.0",
    "jsonschema>=4.18.0",
    # nmrglue 0.12 (PyPI, 2026-08) is the first release that is NumPy-2 compatible;
    # PyPI rejects direct-URL dependencies, so a plain version specifier is required.
    "nmrglue>=0.12",
    "numpy>=1.24",
    "pydantic>=2.0",
    "requests>=2.28",
    "rdkit>=2023.0",
    "scipy>=1.10",
    "tqdm>=4.0",
]

[project.scripts]
ailsa = "ailsa.cli:cli"
lucy = "ailsa.cli:lucy_deprecated"

[project.optional-dependencies]
dev = [
    "pytest>=7.0",
    "pytest-cov>=4.0",
    "ruff>=0.1",
    "mypy>=1.0",
    # Required by fastapi.testclient.TestClient (starlette) to exercise the
    # webview API tests. Without it, tests/test_webview_api.py fails whenever
    # the [webview] extra (fastapi) is installed. Test-only dependency.
    "httpx>=0.27",
]
prediction = [
    # NOTE: hose-code-generator has broken dependencies (xmlrunner) on Python 3.12
    # Install manually: pip install git+https://github.com/Ratsemaat/HOSE_code_generator.git --no-deps
    # Then install its actual runtime deps: pip install rdkit
]
webview = [
    "fastapi>=0.100",
    "uvicorn>=0.20",
    "matplotlib>=3.7",
]
nus = [
    # No dependencies yet -- NUS-01..05 (Phase 97) use only nmrglue/pydantic/click,
    # already core dependencies. Reserved for Phase 98/99 pip-installable pieces
    # (e.g. QC-plotting deps), following the [webview] extra's lazy-import pattern.
]

[tool.hatch.build.targets.wheel]
packages = ["src/ailsa"]
artifacts = [
    "src/ailsa/data/schemas/*",
    "src/ailsa/lsd/filters/*",
    "src/ailsa/webview/static/*",
]

[tool.hatch.build.targets.sdist]
include = ["/src/ailsa", "/README.md", "/LICENSE", "/pyproject.toml"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-v --tb=short"
pythonpath = ["src"]

[tool.mypy]
python_version = "3.10"
strict = true
warn_return_any = true
warn_unused_ignores = true
packages = ["ailsa"]
mypy_path = "src"

[tool.ruff]
target-version = "py310"
line-length = 100
src = ["src", "tests"]

[tool.ruff.lint]
select = [
    "E",    # pycodestyle errors
    "W",    # pycodestyle warnings
    "F",    # Pyflakes
    "I",    # isort
    "B",    # flake8-bugbear
    "UP",   # pyupgrade
]