diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..a910db7 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,54 @@ +[build-system] +build-backend = "setuptools.build_meta" +requires = ["setuptools","pip","requests"] + +[project] +name = "plip" +license = "GPL-2.0-only" +dynamic = ["version"] +description = "PLIP - Fully automated protein-ligand interaction profiler" +readme = "README.md" +requires-python = ">=3.6" + +authors = [ + {name = "PharmAI GmbH", email = "hello@pharm.ai"} +] +maintainers = [ + {name = "PharmAI GmbH", email = "hello@pharm.ai"} +] + +keywords = ["bioinformatics", "protein-ligand", "interactions", "molecular-modeling"] + +classifiers = [ + "Development Status :: 5 - Production/Stable", + "Intended Audience :: Science/Research", + "Natural Language :: English", + "Programming Language :: Python :: 3", + "Programming Language :: Python :: 3.6", + "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", + "Programming Language :: Python :: 3.12", + "Topic :: Scientific/Engineering :: Bio-Informatics" +] + +dependencies = [ + "numpy>=1.13.3", + "lxml>=4.2.1", + "openbabel>=3.1.1", +] + +[project.urls] +Homepage = "https://github.com/pharmai/plip" +Repository = "https://github.com/pharmai/plip" + +[project.scripts] +plip = "plip.plipcmd:main" + +[tool.setuptools.packages.find] +include = ["plip*"] + +[tool.setuptools.dynamic] +version = {attr = "plip.basic.config.__version__"} diff --git a/requirements.txt b/requirements.txt deleted file mode 100644 index 6d4d07c..0000000 --- a/requirements.txt +++ /dev/null @@ -1,4 +0,0 @@ -lxml~=4.2.1 -numpy~=1.13.3 -pymol~=2.3.0 -openbabel~=3.0.0 \ No newline at end of file diff --git a/setup.py b/setup.py index fb2404b..5d80ca3 100644 --- a/setup.py +++ b/setup.py @@ -3,8 +3,6 @@ from setuptools.command.install import install from distutils.command.build import build -from plip.basic import config - def install_pkg_via_pip(package): import sys import subprocess @@ -74,7 +72,7 @@ def run(self): return setup(name='plip', - version=config.__version__, + version='2.4.0', description='PLIP - Fully automated protein-ligand interaction profiler', classifiers=[ 'Development Status :: 5 - Production/Stable',