pdchemchain/pyproject.toml at main · EBjerrum/pdchemchain · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
[build-system]
requires = [
    "setuptools >= 64",
    "setuptools_scm[toml]>=6.2",
]
build-backend = "setuptools.build_meta"

[tool.setuptools_scm]
write_to = "pdchemchain/_version.py"

# Metadata
[project]
name = "pdchemchain"
dynamic = ["version"]
description = "Chainable links for chemical processing of pandas dataframes"
authors = [
    { name = "Esben Jannik Bjerrum", email = "esben+cheminformania@gmail.com" }
]
requires-python = ">=3.7"
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3 :: Only",
    "Programming Language :: Python :: 3.7",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Topic :: Scientific/Engineering",
    "Topic :: Utilities",
    "Operating System :: Microsoft :: Windows",
    "Operating System :: POSIX",
    "Operating System :: Unix",
    "Operating System :: MacOS"
]

# Optional fields
urls = { homepage = "https://github.com/EBjerrum/pdchemchain" }
license = { file = "LICENSE" }
readme = { file = "README.md", content-type = "text/markdown" }


dependencies = [
"rdkit",
"pandas",
"pyyaml",
"click",
]

[project.optional-dependencies]
dev = [
    "pytest>=6",
    "pytest-cov",
    "jupytext"
]

[project.scripts]
pdchemchain = "pdchemchain.scripts:pdchemchain"

[tool.setuptools.packages.find]
exclude = ["tests/*", "notebooks/*"]


[tool.pytest.ini_options]
addopts = ["-v"]

[tool.coverage.run]
source = ["pdChemChain"]

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "raise NotImplementedError",
    "if TYPE_CHECKING:",
    "if MYPY:",
    "^\\s+[.][.][.]$"
]