Invalid Smiles not working in scikit-fingerprints

[julianpollmann]

Some SMILES are invalid according to scikit-fingerprints, but seem to be valid for PubChem e.g., C1=ClC=ClC([Cl-]1)OS(=O)(=O)Cl

Using such SMILES as input will lead to an Exception:

File "/xx/chemap/chemap/fingerprint_computation.py", line 531, in _compute_sklearn
  X = fp.transform(smiles)
File "/xx/envs/chemap/lib/python3.13/site-packages/sklearn/utils/_set_output.py", line 316, in wrapped
  data_to_wrap = f(self, X, *args, **kwargs)
File "/xx/envs/chemap/lib/python3.13/site-packages/skfp/fingerprints/map.py", line 180, in transform
  return super().transform(X, copy=copy)
          ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^
File "/xx/envs/chemap/lib/python3.13/site-packages/sklearn/utils/_set_output.py", line 316, in wrapped
  data_to_wrap = f(self, X, *args, **kwargs)
File "/xx/envs/chemap/lib/python3.13/site-packages/skfp/bases/base_fp_transformer.py", line 216, in transform
  results = self._calculate_fingerprint(X)
File "/xx/envs/chemap/lib/python3.13/site-packages/skfp/fingerprints/map.py", line 183, in _calculate_fingerprint
  X = ensure_mols(X)
File "/xx/envs/chemap/lib/python3.13/site-packages/skfp/utils/validators.py", line 26, in ensure_mols
  raise TypeError(f"Could not parse '{X[idx]}' at index {idx} as molecule")
TypeError: Could not parse 'C1=ClC=ClC([Cl-]1)OS(=O)(=O)Cl' at index 24143 as molecule

Either clean SMILES beforehand, pass Mols (RDKit or MolsTransformer) or catch exception