Merge pull request #74 from rdkit/mmpdb-3.1.3-dev

mmpdb 3.1.3 dev
Update build system to hatchling

Author: chem-bio

LICENSE.txt

@@ -1,7 +1,7 @@
 mmpdb - matched molecular pair database generation and analysis
 
 
-Copyright (c) 2015-2019 F. Hoffmann-La Roche Ltd., distributed under the
+Copyright (c) 2015-2025 F. Hoffmann-La Roche Ltd., distributed under the
 3-clause BSD license license, below.
 
 Portions may be copyright (c) 2012-2013 by GlaxoSmithKline Research &
@@ -23,7 +23,7 @@ license. These are the files peewee.py and playhouse/*.py.
 Unless otherwise noted, all files in this directory and all
 subdirectories are distributed under the following license:
 
-Copyright (c) 2015-2019, F. Hoffmann-La Roche Ltd.
+Copyright (c) 2015-2025, F. Hoffmann-La Roche Ltd.
 
 Redistribution and use in source and binary forms, with or without
 modification, are permitted provided that the following conditions are

MANIFEST

@@ -1,4 +1,4 @@
-# mmpdb 3.1.2 - matched molecular pair database generation and analysis
+# mmpdb 3.1.3 - matched molecular pair database generation and analysis
 
 
 ## Synopsis
@@ -12,7 +12,7 @@ property changes and generate new molecular structures.
 
 ## Installation
 
-mmpdb 3.1.2 must be installed before use. (Earlier versions of mmpdb
+mmpdb 3.1.3 must be installed before use. (Earlier versions of mmpdb
 could be run in-place, in the top-level directory.) This will also
 ensure that the SciPy, peewee, and click packages are installed.
 

MANIFEST.in

@@ -1 +1 @@
-__version__ = "3.1.2"
+__version__ = "3.1.3"

PKG-INFO

@@ -1,6 +1,52 @@
 [build-system]
-requires = ["setuptools >= 40.8.0", "wheel", "click"]
-build-backend = "setuptools.build_meta:__legacy__"
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[project]
+name = "mmpdb"
+dynamic = ["version"]
+description = "A package to identify matched molecular pairs and use them to predict property changes"
+readme = "README.md"
+license-files = ["LICENSE.txt"]
+requires-python = ">=3.10"
+authors = [
+  {name = "Andrew Dalke", email = "dalke@dalkescientific.com"},
+]
+maintainers = [
+  {name = "Jerome (chem-bio)", email = "rdkit-discuss@lists.sourceforge.net"},
+  {name = "Christian Kramer", email = "rdkit-discuss@lists.sourceforge.net"},
+]
+keywords = [
+  "MMP",
+  "cheminformatics",
+  "matched molecular pair",
+]
+classifiers = [
+  "Development Status :: 5 - Production/Stable",
+  "Environment :: Console",
+  "Intended Audience :: Science/Research",
+  "Operating System :: Unix",
+  "Programming Language :: Python :: 3",
+  "Topic :: Scientific/Engineering :: Chemistry",
+]
+dependencies = [
+  "click",
+  "peewee >= 3.0",
+  "rdkit >= 2024.3",
+  "scipy",
+]
+
+[project.scripts]
+mmpdb = "mmpdblib.cli:main"
+
+[project.urls]
+Homepage = "https://github.com/rdkit/mmpdb"
+
+[tool.hatch.version]
+path = "mmpdblib/__init__.py"
+
+[tool.hatch.build]
+packages = ["mmpdblib"]
 
 [tool.black]
 line-length = 120