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Revert "log removal of invalid SMILES with examples"#299

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skinnider merged 2 commits intomasterfrom
mas/prior-invalid-smiles
Mar 4, 2026
Merged

Revert "log removal of invalid SMILES with examples"#299
skinnider merged 2 commits intomasterfrom
mas/prior-invalid-smiles

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@skinnider
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Reverts commit 89d4803 because we cannot print indices that have been dropped from the data frame.

Traceback (most recent call last):
  File "/Genomics/skinniderlab/darknps2/env-s4/bin/clm", line 7, in <module>
    sys.exit(main())
  File "/Genomics/argo/users/ms0270/git/CLM/src/clm/__main__.py", line 81, in main
    args.func(args)
  File "/Genomics/argo/users/ms0270/git/CLM/src/clm/commands/write_structural_prior_CV.py", line 364, in main
    write_structural_prior_CV(
  File "/Genomics/argo/users/ms0270/git/CLM/src/clm/commands/write_structural_prior_CV.py", line 271, in write_structural_prior_CV
    examples = gen.loc[invalid_idx, "smiles"].head(5).tolist()
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1185, in __getitem__
    return self._getitem_tuple(key)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1369, in _getitem_tuple
    return self._getitem_lowerdim(tup)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1090, in _getitem_lowerdim
    return getattr(section, self.name)[new_key]
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1192, in __getitem__
    return self._getitem_axis(maybe_callable, axis=axis)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1421, in _getitem_axis
    return self._getitem_iterable(key, axis=axis)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1361, in _getitem_iterable
    keyarr, indexer = self._get_listlike_indexer(key, axis)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexing.py", line 1559, in _get_listlike_indexer
    keyarr, indexer = ax._get_indexer_strict(key, axis_name)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexes/base.py", line 6212, in _get_indexer_strict
    self._raise_if_missing(keyarr, indexer, axis_name)
  File "/Genomics/skinniderlab/darknps2/env-s4/lib/python3.10/site-packages/pandas/core/indexes/base.py", line 6261, in _raise_if_missing
    raise KeyError(f"None of [{key}] are in the [{axis_name}]")
KeyError: "None of [Index([1280917], dtype='int64')] are in the [index]"

@skinnider skinnider requested a review from seungchan-an March 4, 2026 14:04
@seungchan-an
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The examples must be collected before removing the corresponding indices. I will correct the implementation.

@skinnider skinnider merged commit 69c9817 into master Mar 4, 2026
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