feat: add first draft of nomeclature converters

.gitignore

@@ -160,5 +160,6 @@ cython_debug/
 #  and can be added to the global gitignore or merged into this file.  For a more nuclear
 #  option (not recommended) you can uncomment the following to ignore the entire idea folder.
 #.idea/
+.vscode
 .DS_Store
 _version.py

pyproject.toml

@@ -10,7 +10,7 @@ license = {file = "LICENSE"}
 readme = "README.md"
 requires-python = ">=3.9"
 dynamic = ["version"]
-dependencies = ["modal", "rdkit", "mendeleev", "fire"]
+dependencies = ["modal", "fire"]
 
 [project.optional-dependencies]
 dev = ["pytest", "pre-commit", "ruff", "pytest-asyncio"]

src/chemenv/modal_app.py

@@ -4,6 +4,20 @@
     get_number_of_topologically_distinct_atoms as _get_topologically_distinct_atoms,
     get_element_info as _get_element_info,
 )
+from chemenv.tools.converters import (
+    _converters_image,
+    _safe_image,
+    _Smiles2Name,
+    _Name2Smiles,
+    _smiles_to_selfies,
+    _smiles_to_deepsmiles,
+    _smiles_to_inchi,
+    _smiles_to_inchikey,
+    _smiles_to_safe,
+    _selfies_to_smiles,
+    _inchi_to_smiles,
+    _deepsmiles_to_smiles,
+)
 import os
 
 # Define the images
@@ -17,6 +31,7 @@
 if chemenv_name and not chemenv_name.startswith("-"):
     chemenv_name = f"-{chemenv_name}"
 
+
 # Create the app
 app = App(f"chemenv{chemenv_name}")
 
@@ -34,3 +49,173 @@ 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, timeout: int = 10) -> str:
+    """
+    Get the IUPAC name of a molecule from its SMILES string.
+
+    Args:
+        smiles (str): The SMILES string of the molecule.
+        timeout (int): The timeout in seconds for the request.
+
+    Returns:
+        str: The IUPAC name of the molecule.
+
+    Raises:
+        ValueError: If the conversion fails.
+    """
+    converter = _Smiles2Name(smiles, timeout)
+    try:
+        name = await converter.get_name()
+        return name
+    except Exception as e:
+        raise ValueError(f"Error: {e}") from e
+
+
+@app.function(image=_converters_image)
+async def get_smiles_from_name(name: str, timeout: int = 10) -> str:
+    """
+    Get the SMILES string of a molecule from its IUPAC name.
+
+    Args:
+        name (str): The IUPAC name of the molecule.
+        timeout (int): The timeout in seconds for the request.
+
+    Returns:
+        str: The SMILES string of the molecule.
+
+    Raises:
+        ValueError: If the conversion fails.
+    """
+    converter = _Name2Smiles(name, timeout)
+    try:
+        smiles = await converter.get_smiles()
+        return smiles
+    except Exception as e:
+        raise ValueError(f"Error converting name to SMILES: {e}") from e
+
+
+@app.function(image=_converters_image)
+def convert_to_selfies(smiles: str) -> str:
+    """
+    Convert SMILES to SELFIES encoding.
+
+    Args:
+        smiles (str): The SMILES string to convert.
+
+    Returns:
+        str: The SELFIES encoding of the molecule.
+    """
+    return _smiles_to_selfies(smiles)
+
+
+@app.function(image=_converters_image)
+def convert_to_deepsmiles(smiles: str) -> str:
+    """
+    Convert SMILES to DeepSMILES encoding.
+
+    Args:
+        smiles (str): The SMILES string to convert.
+
+    Returns:
+        str: The DeepSMILES encoding of the molecule.
+    """
+    return _smiles_to_deepsmiles(smiles)
+
+
+@app.function(image=_converters_image)
+def convert_to_inchi(smiles: str) -> str:
+    """
+    Convert SMILES to InChI.
+
+    Args:
+        smiles (str): The SMILES string to convert.
+
+    Returns:
+        str: The InChI encoding of the molecule.
+    """
+    try:
+        return _smiles_to_inchi(smiles)
+    except Exception as e:
+        raise ValueError(f"Error converting SMILES to InChI: {e}") from e
+
+
+@app.function(image=_converters_image)
+def convert_to_inchikey(smiles: str) -> str:
+    """
+    Convert SMILES to InChIKey.
+
+    Args:
+        smiles (str): The SMILES string to convert.
+
+    Returns:
+        str: The InChIKey encoding of the molecule.
+    """
+    try:
+        return _smiles_to_inchikey(smiles)
+    except Exception as e:
+        raise ValueError(f"Error converting SMILES to InChIKey: {e}") from e
+
+
+@app.function(image=_safe_image)
+def convert_to_safe(smiles: str) -> str:
+    """
+    Convert SMILES to SAFE encoding.
+
+    Args:
+        smiles (str): The SMILES string to convert.
+
+    Returns:
+        str: The SAFE encoding of the molecule.
+    """
+    return _smiles_to_safe(smiles)
+
+
+@app.function(image=_converters_image)
+def selfies_to_smiles(selfies: str) -> str:
+    """
+    Convert SELFIES to SMILES.
+
+    Args:
+        selfies (str): The SELFIES encoding to convert.
+
+    Returns:
+        str: The SMILES string of the molecule.
+    """
+    return _selfies_to_smiles(selfies)
+
+
+@app.function(image=_converters_image)
+def inchi_to_smiles(inchi: str) -> str:
+    """
+    Convert InChI to SMILES.
+
+    Args:
+        inchi (str): The InChI encoding to convert.
+
+    Returns:
+        str: The SMILES string of the molecule.
+    """
+    try:
+        return _inchi_to_smiles(inchi)
+    except Exception as e:
+        raise ValueError(f"Error converting InChI to SMILES: {e}") from e
+
+
+@app.function(image=_converters_image)
+def deepsmiles_to_smiles(deepsmiles: str) -> str:
+    """
+    Convert DeepSMILES to SMILES.
+
+    Args:
+        deepsmiles (str): The DeepSMILES encoding to convert.
+
+    Returns:
+        str: The SMILES string of the molecule.
+    """
+    try:
+        return _deepsmiles_to_smiles(deepsmiles)
+    except Exception as e:
+        raise ValueError(f"Error converting DeepSMILES to SMILES: {e}") from e