RDMC/pyproject.toml at main · xiaoruiDong/RDMC · 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
79
80
81
82
83
84
85
[build-system]
requires = ["setuptools>=42", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "RDMC"
dynamic = ["version"]
authors = [
    { name = "Xiaorui Dong", email = "xiaorui@mit.com" },
    { name = "Lagnajit Pattanaik" },
    { name = "Shih-Cheng Li" },
    { name = "Kevin Spiekermann" },
    { name = "Hao-Wei Pang" },
    { name = "Jonathan Zheng" },
    { name = "William H. Green", email = "whgreen@mit.edu" },
]
description = "A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers."
keywords = [
    "chemistry",
    "RDKit",
    "molecule",
    "conformer",
    "reaction",
    "cheminformatics",
]
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Topic :: Scientific/Engineering :: Chemistry",
]
urls = { Homepage = "https://github.com/xiaoruiDong/RDMC" }
requires-python = ">=3.9"
dependencies = [
    "rdkit>=2021.03.1",
    "numpy",
    "scipy",
    "openbabel-wheel>=3.1.1",
    "networkx",
    "matplotlib",
    "cclib",
    "py3Dmol",
    "ipywidgets",
    "ase",
]

[project.optional-dependencies]
dev = [
    "ruff",
    "pydocstyle",
    "docformatter",
    "pydoclint",
    "pre-commit",
    "mypy",
    "pytest-cov",
    "pytest",
    "nbmake",
]

docs = ["sphinx", "pydata-sphinx-theme", "sphinx-favicon"]

[project.readme]
file = "README.md"
content-type = "text/markdown"

[project.license]
file = "LICENSE"

[tool.setuptools.packages.find]
where = ["."]
include = ["rdmc*", "rdtools*"]
exclude = ["docs*", "ipython*", "test*"]

[tool.setuptools.dynamic]
version = { attr = "rdmc.__version__" }

[tool.pydoclint]
style = "google"
exclude = 'xyz2mol\.py'

[tool.docformatter]
wrap-summaries = 88
wrap-descriptions = 88
in-place = true
style = "google"