pyproject.toml

[project]
name = "compound_target_pairs_dataset"  
version = "0.0.1"  
description = "Extract a dataset of compound-target pairs from ChEMBL" 
readme = "README.md" 
license = {file = "LICENSE"}
authors = [
  {name = "Lina Heinzke", email = "heinzke@ebi.ac.uk"}, 
  {name = "Barbara Zdrazil", email = "bzdrazil@ebi.ac.uk"}
]
keywords = ["python", 
    "chemistry", "cheminformatics", "chemoinformatics", 
    "dataset", "drug-targets", "drug-target-interactions", "chembl"]
classifiers = [
  "Development Status :: 4 - Beta",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: Apache Software License",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.7",
  "Programming Language :: Python :: 3.8",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
]

requires-python = ">=3.7"

dependencies = [ 
    "chembl-downloader", 
    "numpy",
    "pandas",
    "rdkit", 
    "tqdm",
]

[project.optional-dependencies] 
dev = [
    "sphinx",
    "sphinx-rtd-theme",
]

[project.urls]
Repository = "https://github.com/chembl/compound_target_pairs_dataset"

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