Using lighted Meeko version

Author: ale94mleon

.github/workflows/tests.yml

@@ -30,7 +30,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, macOS-latest] #windows-latest (vina is not available for windows in conda-forge),m think about use bioconda autodock-vina
-        python-version: [3.8, 3.9, '3.10', 3.11]
+        python-version: [3.8, 3.9, '3.10', 3.11, 3.12, 3.13]
     steps:
     - uses: actions/checkout@v4
     - name: Set up Python ${{ matrix.python-version }}

docs/source/CHANGELOG.md

@@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ### Fixed
 
+- Meeko dependency and Python=3.12. Now we use a [simplified version of Meeko](https://github.com/ale94mleon/Meeko).
 - The tests no longer rely on `/tmp`; they now create temporary files in the current directory instead. This approach was already used throughout the package, except in the tests. The change makes the behavior consistent and avoids issues that occurred on certain clusters when using `/tmp`.
 - Prevent race condition when creating `error` directory during parallel execution.
 

pyproject.toml

@@ -44,18 +44,18 @@ keywords = [
     "genetic algorithm",
 ]
 
-requires-python = ">= 3.8 , < 3.12"
+requires-python = ">= 3.8"
 dependencies = [
     "crem",
     "tqdm",
     "numpy",
     "pandas",
     "pyyaml",
     "dill",
-    "meeko>=0.4.0,<0.6.0",
+    "meeko @ git+https://github.com/ale94mleon/meeko.git@main",
+    "scipy",  # a meeko dependency
     "six",
     "rdkit>=2022.3.5",
-    "scipy",  # a meeko dependency
 ]
 
 [project.license]