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Dropping py3.8 compatibility
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.github/workflows/tests.yml

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@@ -34,7 +34,7 @@ jobs:
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fail-fast: false
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matrix:
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os: [ubuntu-latest, macOS-latest] #windows-latest (vina is not available for windows in conda-forge),m think about use bioconda autodock-vina
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python-version: [3.8, 3.9, '3.10', 3.11, 3.12, 3.13]
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python-version: [3.9, '3.10', 3.11, 3.12, 3.13]
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steps:
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- uses: actions/checkout@v4
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- name: Set up Python ${{ matrix.python-version }}

docs/source/CHANGELOG.md

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@@ -7,6 +7,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
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## [unreleased]
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### Removed
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- Python 3.8 compatibility. The dependency `meeko @ git+https://github.com/ale94mleon/meeko.git@main` requires a higher Python version because building it requires `setuptools>=77.0.0`, which is not compatible with Python 3.8.
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### Changed
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- Move from `.rst` to `.md` on the documentation.

pyproject.toml

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[build-system]
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requires=[
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requires = [
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"setuptools>=77.0.0",
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"versioningit",
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"versioningit",
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]
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build-backend = "setuptools.build_meta"
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[project.urls]
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Hompage = "https://github.com/ale94mleon/moldrug"
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Documentation = "https://moldrug.readthedocs.io/en/latest/"
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Discussions = "https://github.com/ale94mleon/moldrug/discussions"
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Issues = "https://github.com/ale94mleon/moldrug/issues"
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Changelog = "https://github.com/ale94mleon/moldrug/blob/main/docs/source/CHANGELOG.md"
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[project]
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requires-python = ">= 3.9 , < 3.14"
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name = "moldrug"
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dynamic = ["version"]
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description = "moldrug is a python package for drug-oriented optimization on the chemical space."
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readme = "README.rst"
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license-files = ["LICENSE"]
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authors=[
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{name="Alejandro Martínez León", email="ale94mleon@gmail.com"},
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authors = [
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{ name = "Alejandro Martínez León", email = "ale94mleon@gmail.com" }
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]
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classifiers = [
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"Development Status :: 4 - Beta",
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"Operating System :: OS Independent",
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"Intended Audience :: Science/Research",
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"Programming Language :: Python :: 3",
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"Programming Language :: Python :: 3.8",
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"Programming Language :: Python :: 3.9",
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"Programming Language :: Python :: 3.10",
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"Programming Language :: Python :: 3.11",
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"Topic :: Scientific/Engineering :: Bio-Informatics",
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"Topic :: Scientific/Engineering :: Chemistry",
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]
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keywords = [
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"science",
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"chemistry",
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"genetic algorithm",
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]
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requires-python = ">= 3.8 , < 3.14"
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dependencies = [
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"crem",
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"tqdm",
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"rdkit>=2022.3.5",
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]
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[project.optional-dependencies]
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dev = ["requests", "pytest", "dask[distributed]", "dask-jobqueue"]
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cluster = ["dask[distributed]", "dask-jobqueue"]
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[project.urls]
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Homepage = "https://github.com/ale94mleon/moldrug"
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Documentation = "https://moldrug.readthedocs.io/en/latest/"
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Discussions = "https://github.com/ale94mleon/moldrug/discussions"
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Issues = "https://github.com/ale94mleon/moldrug/issues"
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Changelog = "https://github.com/ale94mleon/moldrug/blob/main/docs/source/CHANGELOG.md"
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[tool.versioningit]
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default-version = "1+unknown"
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"data/*/*.smi",
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"data/*/*.pdb",
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"data/*/*.pdbqt",
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]
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[project.scripts]

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