Precomputed dtype check fix for #3

MolecularAI · Mar 25, 2024 · aacc080 · aacc080
1 parent d1948ea
commit aacc080
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/.DS_Store b/.DS_Store
diff --git a/optunaz/descriptors.py b/optunaz/descriptors.py
@@ -560,9 +560,9 @@ def calculate_from_smi(self, smi: str) -> np.ndarray:
                 f"Multiple descriptors found for {smi}, taking the first one."
             )
         descriptor_iloc = rows[self.parameters.response_column].iloc[0]
-        if type(descriptor_iloc) == np.float64:
-            return np.array([descriptor_iloc])
-        else:
+        try:
+            return np.array([descriptor_iloc.astype(float)])
+        except (ValueError, AttributeError):
             fp = np.fromstring(descriptor_iloc, sep=",")
             if len(fp) == 0:
                 return None