preparing the next release

docs/notebooks/advance_topics.ipynb

@@ -335,7 +335,9 @@
    "source": [
     "As you can see only the selected atom is the one submitted to modifications. Also, is evident that the numeration of the molecules are **different**. However this is not a problem for `moldrug.utils.GA`, it is smart enough to identify those changes on numeration during the generations.\n",
     "\n",
-    "**Known issue**: Symmetric molecules! If, for example, we provided the atom index `[5]` instead of `[0]` could be that also the position `9` is submitted to mutation."
+    "**Known issues**:\n",
+    "1. Symmetric molecules! If, for example, we provided the atom index `[5]` instead of `[0]` could be that also the position `9` is submitted to mutation.\n",
+    "2. If for the molecule CCC(O)CC the oxygen atom is submitted to mutation and one of the products is CCCC(=O)CC; the last two atoms will be also considered for mutation in the next generation. This undesired behavior is relies on the use of the MCS to detect what are the \"new\" atoms in the offspring respect to the parent molecule. The use of [Disconnected Maximum Common Substructures under Constraints](https://pubs.acs.org/doi/10.1021/acs.jcim.0c00741) might solve this issue, but we have not tested yet such approach. "
    ]
   }
  ],

docs/source/CHANGELOG.md

@@ -7,9 +7,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [unreleased]
 
+## [2.1.12] - 2022.09.29
+
 ### Added
 
-- score_only bool parameter to `moldrug.fitness.get_mol_cost`.
+- `score_only` bool parameter to `moldrug.fitness.get_mol_cost`.
 - Print starting date when MolDrug is called from the command line.
 
 ### Removed
@@ -180,11 +182,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Better code covered during testing
 
 [unreleased]: https://github.com/ale94mleon/MolDrug/compare/2.1.7...HEAD
+[2.1.12]: https://github.com/ale94mleon/MolDrug/compare/2.1.7...2.1.12
 [2.1.7]: https://github.com/ale94mleon/MolDrug/compare/2.1.0...2.1.7
 [2.1.0]: https://github.com/ale94mleon/MolDrug/compare/2.0.0...2.1.0
 [2.0.0]: https://github.com/ale94mleon/MolDrug/compare/1.1.0...2.0.0
 [1.1.0]: https://github.com/ale94mleon/MolDrug/compare/1.0.2...1.1.0
 [1.0.2]: https://github.com/ale94mleon/MolDrug/compare/1.0.0...1.0.2
 [1.0.0]: https://github.com/ale94mleon/MolDrug/compare/0.1.0...1.0.0
 [0.1.0]: https://github.com/ale94mleon/MolDrug/compare/0.0.4...0.1.0
-[0.0.4]: https://github.com/ale94mleon/MolDrug/compare/0.0.3...0.0.4
+[0.0.4]: https://github.com/ale94mleon/MolDrug/compare/0.0.3...0.0.4