pyproject.toml

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

[project]
name = "bio2byte.mdutils"
description = "Templates and analysis scripts for MD simulations of post-translationally modified peptides"
dynamic = ["version"]
readme = {file = "README.md", content-type = "text/markdown"}
license = {text = "MIT license"}
authors = [
    {name = "David Bickel", email = "david.bickel@vub.be"},
]
maintainers = [
    {name = "David Bickel", email = "david.bickel@vub.be"},
    {name = "Wim Vranken", email = "wim.vranken@vub.be"},
]
requires-python = ">= 3.8"
dependencies = [
    "constava >= 1.0",
    "MDAnalysis",
    "numpy",
    "pandas",
    "panedr",
    "pytrr",
    "tqdm",
    "bio2byte-peptidebuilder@git+https://github.com/Bio2Byte/bio2byte-peptidebuilder",
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Intended Audience :: Education",
    "License :: OSI Approved :: MIT License",
    "Natural Language :: English",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
keywords = ["Molecular dynamics", "MD"]

[project.scripts]
mdutils-process-trajectory = "bio2byte.mdutils.exec.exec:process_trajectories"
mdutils-hbonds-wrapper = "bio2byte.mdutils.exec.exec:hbonds_wrapper"
mdutils-hbonds = "bio2byte.mdutils.exec.mediated_hbonds:main"
mdutils-centroid = "bio2byte.mdutils.exec.central_structure:main"
mdutils-dihedrals = "bio2byte.mdutils.exec.dihedrals:main"
mdutils-dihedral-pca = "bio2byte.mdutils.exec.dihedral_pca:main"
mdutils-replica-correlation = "bio2byte.mdutils.exec.replica_correlation:main"
mdutils-ionic-contacts = "bio2byte.mdutils.exec.ionic_contacts:main"
mdutils-protein-contacts = "bio2byte.mdutils.exec.protein_contacts:main"
mdutils-constava-wrapper = "bio2byte.mdutils.exec.constava_wrapper:main"

[project.urls]
Homepage = "https://www.bio2byte.be"
Repository = "https://github.com/Bio2Byte/mdutils"

[tool.setuptools]
include-package-data = true

[tool.setuptools.dynamic]
version = {attr = "bio2byte.mdutils.__version__"}

[tool.setuptools.packages.find]
where = ["src"]
namespaces = true