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Check that ccdCodes is a list

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Provides a more user-friendly error message than what a user reported in https://github.com/google-deepmind/alphafold3/issues/428.

PiperOrigin-RevId: 767193009
Change-Id: Iaba288b1d22173886967c1339bb0b7d6c07becab
This commit is contained in:
Augustin Zidek
2025-06-04 10:13:56 -07:00
committed by Copybara-Service
parent 06d28cad2e
commit 344735c371
1 changed files with 8 additions and 2 deletions
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10
src/alphafold3/common/folding_input.py
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@ -783,11 +783,17 @@ class Ligand:
if json_dict.get('ccdCodes') and json_dict.get('smiles'):
raise ValueError(
'Ligand cannot have both CCD code and SMILES set at the same time, '
f'got CCD: {json_dict["ccdCode"]} and SMILES: {json_dict["smiles"]}'
f'got CCD: {json_dict["ccdCodes"]} and SMILES: {json_dict["smiles"]}'
)
if 'ccdCodes' in json_dict:
return cls(id=seq_id or json_dict['id'], ccd_ids=json_dict['ccdCodes'])
ccd_codes = json_dict['ccdCodes']
if not isinstance(ccd_codes, (list, tuple)):
raise ValueError(
'CCD codes must be a list of strings, got '
f'{type(ccd_codes).__name__} instead: {ccd_codes}'
)
return cls(id=seq_id or json_dict['id'], ccd_ids=ccd_codes)
elif 'smiles' in json_dict:
return cls(id=seq_id or json_dict['id'], smiles=json_dict['smiles'])
else: