feat: implement converters in the modal app

src/chemenv/modal_app.py

@@ -4,19 +4,43 @@
     get_number_of_topologically_distinct_atoms as _get_topologically_distinct_atoms,
     get_element_info as _get_element_info,
 )
+from chemenv.tools.converters import (
+    Smiles2Name as _Smiles2Name,
+    Name2Smiles as _Name2Smiles,
+    smiles_to_selfies as _smiles_to_selfies,
+    smiles_to_canoncial as _smiles_to_canoncial,
+    smiles_to_deepsmiles as _smiles_to_deepsmiles,
+    smiles_to_inchi as _smiles_to_inchi,
+    smiles_to_safe as _smiles_to_safe,
+)
 import os
 
 # Define the images
 rdkit_image = (
     Image.debian_slim(python_version="3.12").pip_install("rdkit").pip_install("numpy")
 )
 mendeleev_image = Image.debian_slim().pip_install("mendeleev")
+converters_image = (
+    Image.debian_slim(python_version="3.12")
+    .pip_install(
+        [
+            "rdkit",
+            "selfies",
+            "deepsmiles",
+            "safe-mol"  # package for SAFE encoding
+            "aiohttp",
+            "backoff",
+        ]
+    )
+    .env({"PRIVATE_API_URL": os.environ.get("PRIVATE_API_URL", "")})
+)
 
 
 chemenv_name = os.getenv("CHEMENV_NAME", "")
 if chemenv_name and not chemenv_name.startswith("-"):
     chemenv_name = f"-{chemenv_name}"
 
+
 # Create the app
 app = App(f"chemenv{chemenv_name}")
 
@@ -34,3 +58,51 @@ def get_number_of_topologically_distinct_atoms(*args, **kwargs):
 @app.function(image=mendeleev_image)
 def get_element_info(*args, **kwargs):
     return _get_element_info(*args, **kwargs)
+
+
+@app.function(image=converters_image)
+async def get_iupac_name(smiles: str) -> str:
+    converter = _Smiles2Name(smiles)
+    name = await converter.get_name()
+    if name is None:
+        return ""  # or raise an exception if that's more appropriate
+    return name
+
+
+@app.function(image=converters_image)
+async def get_smiles_from_name(name: str) -> str:
+    converter = _Name2Smiles(name)
+    smiles = await converter.get_smiles()
+    if smiles is None:
+        return ""
+    return smiles
+
+
+@app.function(image=converters_image)
+def convert_to_selfies(smiles: str) -> str:
+    """Convert SMILES to SELFIES encoding."""
+    return _smiles_to_selfies(smiles)
+
+
+@app.function(image=converters_image)
+def convert_to_deepsmiles(smiles: str) -> str:
+    """Convert SMILES to DeepSMILES encoding."""
+    return _smiles_to_deepsmiles(smiles)
+
+
+@app.function(image=converters_image)
+def convert_to_canonical(smiles: str) -> str:
+    """Convert SMILES to canonical SMILES."""
+    return _smiles_to_canoncial(smiles)
+
+
+@app.function(image=converters_image)
+def convert_to_inchi(smiles: str) -> str:
+    """Convert SMILES to InChI."""
+    return _smiles_to_inchi(smiles)
+
+
+@app.function(image=converters_image)
+def convert_to_safe(smiles: str) -> str:
+    """Convert SMILES to SAFE encoding."""
+    return _smiles_to_safe(smiles)