RetroMol/pyproject.toml at main · moltools/RetroMol · GitHub

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[project]
name = "retromol"
version = "2.2.1"
description = "RetroMol is retrosynthetic analysis tool for modular natural products"
readme = "README.md"
requires-python = ">=3.10"
license = "MIT"
license-files = [
    "LICENSE",
]
authors = [
    { name = "David Meijer", email = "david.meijer@wur.nl" }
]
keywords = ["natural-products", "biosynthesis", "retrobiosynthesis", "monomers"]

dependencies = [
    "rdkit==2025.9.1",
    "networkx==3.2.1",
    "tqdm",
    "numpy",
    "pandas",
    "pyyaml",
    "ijson",
    "matplotlib"
]

classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Programming Language :: Python :: 3.12",
    "Topic :: Scientific/Engineering :: Bio-Informatics"
]

[project.urls]
Homepage = "https://github.com/moltools/retromol"
Repository = "https://github.com/moltools/retromol"
Issues = "https://github.com/moltools/retromol/issues"
Documentation = "https://github.com/moltools/retromol#readme"

[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[project.optional-dependencies]
dev = [
    "pytest"
]

[tool.hatch.metadata]
allow-direct-references = true

[tool.hatch.build.targets.wheel]
packages = ["src/retromol"]
sources = ["src"]
include = [
    "src/retromol/data/mxn_other.yml",
    "src/retromol/data/mxn_pks_chiral.yml",
    "src/retromol/data/mxn_pks.yml",
    "src/retromol/data/rxn.yml"
]

[project.scripts]
retromol = "retromol.cli:main"

# -------------------------
# Hatch env + scripts
# -------------------------
[tool.hatch.envs.dev]
features = ["dev"]
python = "3.10"

[tool.hatch.envs.dev.scripts]
test = "pytest -q"