prepare release

docs/source/CHANGELOG.md

@@ -7,6 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [unreleased]
 
+## [2.1.0] - 2022.08.30
+
 ### Fixed
 
 - Bug during the calculation of probabilities when costs are larger numbers.
@@ -145,7 +147,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Minor code cleaning.
 - Better code covered during testing
 
-[unreleased]: https://github.com/ale94mleon/MolDrug/compare/2.0.0...HEAD
+[unreleased]: https://github.com/ale94mleon/MolDrug/compare/2.1.0...HEAD
+[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

tests/test_moldrug.py

@@ -306,7 +306,20 @@ def test_miscellanea():
 #     print(os.listdir(tmp_path.name))
 
 #     print(local.to_dataframe())
-
+def test_constraintconf():
+    from moldrug.constraintconf import constraintconf
+    with Chem.SDWriter(os.path.join(tmp_path.name, 'fix.sdf')) as w:
+        mol = Chem.MolFromMolBlock(constraintref.r_x0161)
+        w.write(mol)
+    with open(os.path.join(tmp_path.name, 'mol.smi'), 'w') as f:
+        f.write(ligands.r_x0161)
+
+    constraintconf(
+        pdb=r_x0161_pdb_file,
+        smi = os.path.join(tmp_path.name, 'mol.smi'),
+        fix= os.path.join(tmp_path.name, 'fix.sdf'),
+        out = os.path.join(tmp_path.name, 'conf.sdf')
+
+    )
 if __name__ == '__main__':
-    pass
-    test_fitness_module()
+    pass