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m2ms / fragalysis-frontend

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Add reference to ligand smiles file to observations in meta_aligner.yaml #1381

Open kaliif opened 4 months ago

kaliif commented 4 months ago

XCA output includes smiles files for observations, but the corresponding sections in meta_aligner.yaml are currently missing reference to them (there's smiles itself under the ligand_smiles key but no link to the file).

tdudgeon commented 4 months ago

@Waztom Is this a problem? The SMILES file is present and the SMILES string is in the YAML. Jus that the SMILES file is not referenced in the YAML.

tdudgeon commented 3 months ago

The metadata has now been updated. It now looks like this:

            ligand_mol: upload_1/aligned_files/A71EV2A-x0202/A71EV2A-x0202_A_147_A71EV2A-x0152+A+201+1_ligand.mol,
            ligand_pdb: upload_1/aligned_files/A71EV2A-x0202/A71EV2A-x0202_A_147_A71EV2A-x0152+A+201+1_ligand.pdb,
            ligand_smiles: upload_1/aligned_files/A71EV2A-x0202/A71EV2A-x0202_A_147_A71EV2A-x0152+A+201+1_ligand.smi,
            ligand_smiles_string: NS(=O)(=O)c1cnc2cccnn12