Chelombus/pyproject.toml at master · reymond-group/Chelombus · GitHub

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[build-system]
requires = ["setuptools>=61.0", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "chelombus"
version = "0.2.1"
description = "Billion-scale molecular clustering and visualization using Product Quantization and nested TMAPs."
readme = "README.md"
license = {text = "MIT"}
authors = [
  { name = "Alejandro Flores", email = "afloresep01@gmail.com" }
]
requires-python = ">=3.9"
classifiers = [
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "License :: OSI Approved :: MIT License",
  "Operating System :: OS Independent",
  "Intended Audience :: Science/Research",
  "Topic :: Scientific/Engineering :: Chemistry",
]
keywords = ["cheminformatics", "clustering", "product-quantization", "molecular-fingerprints", "tmap"]
dependencies = [
  "numpy>=1.20.0",
  "pandas>=1.3.0",
  "rdkit>=2022.03",
  "tqdm>=4.60.0",
  "scikit-learn>=1.0.0",
  "tmap-silicon>=1.0.19",
  "pandarallel>=1.6.0",
  "faerun>=0.4.0",
  "pyarrow>=10.0.0",
  "duckdb>=0.9.0",
  "pqkmeans",
  "numba>=0.57.0",
]

[project.optional-dependencies]
dev = ["pytest>=7.0.0", "pytest-cov>=3.0.0"]

[project.urls]
Homepage = "https://github.com/afloresep/chelombus"
Documentation = "https://chelombus.gdb.tools"
Repository = "https://github.com/afloresep/chelombus"

[project.scripts]
chelombus-tmap = "chelombus.utils.visualization:main"

[tool.setuptools.packages.find]
where = ["."]
include = ["chelombus*"]