update

app.py

@@ -12,8 +12,8 @@ logger = logging.getLogger(__name__)
 logger.addHandler(logging.NullHandler())
 
 MOLFORMER_VERSIONS = {
-    "Molformer_classification": ["bace", "bbbp", "hiv"],
-    "Molformer_regression": [
+    "molformer_classification": ["bace", "bbbp", "hiv"],
+    "molformer_regression": [
         "alpha",
         "cv",
         "g298",
@@ -26,7 +26,7 @@ MOLFORMER_VERSIONS = {
         "r2",
         "u0",
     ],
-    "Molformer_multitask_classification": ["clintox", "sider", "tox21"],
+    "molformer_multitask_classification": ["clintox", "sider", "tox21"],
 }
 
 REMOVE = ["docking", "docking_tdc", "molecule_one", "askcos", "plogp"]
@@ -42,10 +42,16 @@ MODEL_PROP_DESCRIPTION = {
 
 def main(property: str, smiles: str, smiles_file: str):
 
+    if "Molformer" in property:
+        version = property.split(" ")[-1].split("(")[-1].split(")")[0]
+        property = property.split(" ")[0]
     algo, config = MOLECULE_PROPERTY_PREDICTOR_FACTORY[property.lower()]
     kwargs = (
         {"algorithm_version": "v0"} if property in MODEL_PROP_DESCRIPTION.keys() else {}
     )
+    if property in MOLFORMER_VERSIONS.keys():
+        kwargs["algorithm_version"] = version
+
     model = algo(config(**kwargs))
     if smiles is not None and smiles_file is not None:
         raise ValueError("Pass either smiles or smiles_file, not both.")
@@ -80,7 +86,9 @@ if __name__ == "__main__":
 
     # MolFormer options
     for key in MOLFORMER_VERSIONS.keys():
-        properties.extend([f"{key} ({version})" for version in MOLFORMER_VERSIONS[key]])
+        properties.extend(
+            [f"{key.capitalize()} ({version})" for version in MOLFORMER_VERSIONS[key]]
+        )
 
     # Load metadata
     metadata_root = pathlib.Path(__file__).parent.joinpath("model_cards")