Merge pull request #85 from molssi-seamm/dev

Versions of openbabel, openeye, and rdkit

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.11.21.1 -- Versions of openbabel, openeye, and rdkit
+    * Added functions to get the versions of openbabel, openeye, and rdkit that are
+      installed.
+
 2024.11.21 -- Added access to OpenEye mols and SMILES
     * Added the ability to create a system from an OpenEye molecule and vice versa.
       This gives access to the OpenEye toolkit for generating conformers, etc.

molsystem/__init__.py

@@ -24,6 +24,10 @@
 from .system_db import SystemDB  # noqa: F401
 from .cell import Cell  # noqa: F401
 from .properties import standard_properties, add_properties_from_file  # noqa: F401
+from .openbabel import openbabel_version  # noqa: F401
+from .openeye import openeye_version  # noqa: F401
+from .rdkit_ import rdkit_version  # noqa: F401
+
 
 # Handle versioneer
 from ._version import get_versions

molsystem/openbabel.py

@@ -18,6 +18,11 @@
 logger = logging.getLogger(__name__)
 
 
+def openbabel_version():
+    """Return the version of openbabel."""
+    return ob.OBReleaseVersion()
+
+
 class OpenBabelMixin:
     """A mixin for handling OpenBabel via its Python interface."""
 

molsystem/openeye.py

@@ -29,6 +29,13 @@ def check_openeye_license():
         )
 
 
+def openeye_version():
+    """The version of the OpenEye OEChem toolkit."""
+    if not oechem_available:
+        return None
+    return oechem.OEChemGetVersion()
+
+
 class OpenEyeMixin:
     """A mixin for handling OpenEye's software via its Python interface."""
 

molsystem/rdkit_.py

@@ -41,6 +41,11 @@
 }
 
 
+def rdkit_version():
+    """Return the RDKit version."""
+    return Chem.rdBase.rdkitVersion
+
+
 class RDKitMixin:
     """A mixin for handling RDKit via its Python interface."""
 

tests/test_openbabel.py

@@ -9,6 +9,8 @@
 
 import pytest  # noqa: F401
 
+from molsystem import openbabel_version
+
 # H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-OH
 SMILES = (
     "[NH2][C@@H](CC(=O)O)C(=O)"
@@ -366,6 +368,11 @@
 known_input_formats["Windows"] = known_input_formats["Darwin"]
 
 
+def test_version():
+    """Test the version number of Open Babel."""
+    openbabel_version()
+
+
 def test_substructure(CH3COOH_3H2O):
     """Test the finding substructures in the configuration."""
     answer1 = [(5, 6, 7)]

tests/test_openeye.py

@@ -11,6 +11,14 @@
 except ImportError:
     pass
 
+from molsystem import openeye_version
+
+
+@pytest.mark.openeye
+def test_version():
+    """Test the version of the OpenEye toolkit."""
+    openeye_version()
+
 
 @pytest.mark.openeye
 def test_to_OEGraphMol(Acetate):

tests/test_rdkit.py

@@ -9,6 +9,13 @@
 import rdkit.Chem.AllChem
 import pytest  # noqa: F401
 
+from molsystem import rdkit_version
+
+
+def test_version():
+    """Test the version of RDKit."""
+    rdkit_version()
+
 
 def test_to_RDKMol(Acetate):
     """Test creating a RDKMol object from a structure."""