SMSD/pyproject.toml at master · asad/SMSD · 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
[build-system]
requires = ["scikit-build-core>=0.5", "pybind11>=2.12"]
build-backend = "scikit_build_core.build"

[project]
name = "smsd"
version = "7.1.1"
description = "Fast substructure search, MCS, circular fingerprints, and molecular similarity with tautomer awareness and GPU acceleration"
readme = "python/README.md"
license = {text = "Apache-2.0"}
requires-python = ">=3.9"
authors = [
    {name = "Syed Asad Rahman", email = "asad.rahman@bioinceptionlabs.com"}
]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Programming Language :: C++",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Operating System :: OS Independent",
    "Natural Language :: English",
    "Typing :: Typed",
]
keywords = ["cheminformatics", "mcs", "substructure", "graph-matching", "chemistry", "smiles", "fingerprint", "ecfp", "tautomer", "gpu"]

[project.optional-dependencies]
dev = ["pytest>=7.0", "pytest-timeout>=2.0"]
rdkit = ["rdkit"]

[project.urls]
Homepage = "https://github.com/asad/SMSD"
Repository = "https://github.com/asad/SMSD"
Documentation = "https://github.com/asad/SMSD/blob/master/python/README.md"
Changelog = "https://github.com/asad/SMSD/releases"
"Bug Tracker" = "https://github.com/asad/SMSD/issues"

[tool.scikit-build]
cmake.source-dir = "cpp"
cmake.build-type = "Release"
cmake.args = ["-DSMSD_BUILD_PYTHON=ON", "-DSMSD_BUILD_TESTS=OFF", "-DSMSD_BUILD_OPENMP=ON", "-DSMSD_BUILD_METAL=AUTO", "-DSMSD_BUILD_CUDA=AUTO"]
wheel.packages = ["python/smsd"]
minimum-version = "0.5"

[tool.scikit-build.cmake.define]
SMSD_BUILD_PYTHON = "ON"
SMSD_BUILD_TESTS = "OFF"
SMSD_BUILD_OPENMP = "ON"
SMSD_BUILD_METAL = "AUTO"
SMSD_BUILD_CUDA = "AUTO"

[tool.pytest.ini_options]
testpaths = ["python/tests"]
timeout = 60