75 lines
1.9 KiB
TOML
75 lines
1.9 KiB
TOML
[build-system]
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requires = ["setuptools>=61.0", "wheel"]
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build-backend = "setuptools.build_meta"
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[project]
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name = "macrolactone-fragmenter"
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version = "1.2.0"
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description = "A tool for analyzing and fragmenting macrolactone (12-20 membered ring) side chains"
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readme = "README.md"
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requires-python = ">=3.8"
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license = {text = "MIT"}
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authors = [
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{name = "Macro Split Team", email = "your.email@example.com"},
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]
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keywords = ["chemistry", "cheminformatics", "macrolactone", "rdkit", "fragmentation"]
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classifiers = [
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"Development Status :: 4 - Beta",
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"Intended Audience :: Science/Research",
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"Topic :: Scientific/Engineering :: Chemistry",
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"License :: OSI Approved :: MIT License",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: 3.8",
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"Programming Language :: Python :: 3.9",
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"Programming Language :: Python :: 3.10",
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"Programming Language :: Python :: 3.11",
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]
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dependencies = [
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"pandas>=1.3.0",
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"numpy>=1.20.0",
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"matplotlib>=3.3.0",
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"seaborn>=0.11.0",
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"dataclasses-json>=0.5.0",
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"tqdm>=4.60.0",
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]
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[project.optional-dependencies]
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dev = [
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"jupyter>=1.0.0",
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"pytest>=7.0.0",
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"black>=22.0.0",
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"flake8>=4.0.0",
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]
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docs = [
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"mkdocs>=1.4.0",
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"mkdocs-material>=9.0.0",
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"mkdocstrings[python]>=0.20.0",
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]
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[project.urls]
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Homepage = "https://github.com/yourusername/macro_split"
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Documentation = "https://macro-split.readthedocs.io"
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Repository = "https://github.com/yourusername/macro_split"
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Issues = "https://github.com/yourusername/macro_split/issues"
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[project.scripts]
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macro-fragmenter = "src.macrolactone_fragmenter:main"
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[tool.setuptools]
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packages = ["src"]
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[tool.setuptools.package-data]
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src = ["*.py"]
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[tool.black]
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line-length = 100
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target-version = ['py38', 'py39', 'py310', 'py311']
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[tool.pytest.ini_options]
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testpaths = ["tests"]
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python_files = "test_*.py"
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python_classes = "Test*"
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python_functions = "test_*"
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