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Are SMILES required in the User-provided CCD Format ? #128

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jkosinski opened this issue Nov 26, 2024 · 0 comments

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jkosinski commented Nov 26, 2024

Are SMILES required in User-provided CCD Format ?

https://github.com/google-deepmind/alphafold3/blob/main/docs/input.md#user-provided-ccd-format

The example does contain smiles

#
_pdbx_chem_comp_descriptor.type SMILES_CANONICAL
_pdbx_chem_comp_descriptor.descriptor 'Oc1ccc(O)c2C(=O)C=CC(=O)c12'
#

but is this information read and required? Could it an arbitrary string in case smiles string is not readily available?

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Augustin-Zidek added the question label

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