Implement Compound CRUD (#22)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#22

utilities/chem.py

@@ -70,13 +70,17 @@ class FormatConverter(object):
         return Chem.MolFromSmiles(smiles)
 
     @staticmethod
-    def to_smiles(mol):
-        return Chem.MolToSmiles(mol)
+    def to_smiles(mol, canonical=False):
+        return Chem.MolToSmiles(mol, canonical=canonical)
 
     @staticmethod
     def InChIKey(smiles):
         return Chem.MolToInchiKey(FormatConverter.from_smiles(smiles))
 
+    @staticmethod
+    def canonicalize(smiles: str):
+        return FormatConverter.to_smiles(FormatConverter.from_smiles(smiles), canonical=True)
+
     @staticmethod
     def maccs(smiles):
         mol = Chem.MolFromSmiles(smiles)

utilities/plugin.py

@@ -36,7 +36,8 @@ def ensure_plugins_installed():
         if not is_installed(package_name):
             install_wheel(wheel_path)
         else:
-            print(f"Plugin already installed: {package_name}")
+            # print(f"Plugin already installed: {package_name}")
+            pass
 
 
 def discover_plugins(_cls: Type = None) -> Dict[str, Type]: