pyproject.toml

[build-system]
requires = ["pybind11>=2.2", "numpy>=2.0", "setuptools>=61.0.0"]
build-backend = "setuptools.build_meta"

[project.scripts]
fpsim2-create-db = "FPSim2.scripts.create_fpsim2_fp_db:main"

[project]
name = "FPSim2"
version = "0.7.3"
authors = [
    { name = "Eloy Félix", email = "eloyfelix@gmail.com" }
]
maintainers = [
    {name = "Eloy Félix", email = "eloyfelix@gmail.com"}
]
description = "Simple package for fast molecular similarity searching"
readme = "README.md"
urls = { Homepage = "https://github.com/chembl/FPSim2" }
license = { text = "MIT" }
requires-python = ">=3.10"
classifiers = [
    "Development Status :: 4 - Beta",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
    "Topic :: Scientific/Engineering :: Chemistry"
]
dependencies = [
    "rdkit>=2022.3.3",
    "tables>=3.10",
    "numpy>=1.14",
    "sqlalchemy>=1.4.47",
    "scipy",
    "tqdm"
]