Extend RDKit converter with InChI and InChIKey conversions#180
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Copilot
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[WIP] Extend RDKit conversions to include additional formats
Extend RDKit converter with InChI and InChIKey conversions
Jun 2, 2026
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@copilot please also update the changelog accordingly |
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Done — updated the changelog in commit |
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Adds offline (compute) conversion routes to the RDKit converter for InChI and InChIKey derivation from SMILES and InChI inputs.
New conversions
canonical_smiles/isomeric_smiles→inchi— viaMolToInchicanonical_smiles/isomeric_smiles→inchikey— viaMolToInchi+InchiToInchiKeyinchi→inchikey— viaInchiToInchiKeysmiles→inchi/inchikey— auto-discovered via naming conventionImplementation notes
smiles_to_inchiandsmiles_to_inchikeyare registered in the conversions list forcanonical_smiles/isomeric_smilesvariants;inchi_to_inchikeyuses the_to_naming convention for auto-discovery and is intentionally not registered dynamically (doing so would shadow the class method, causing infinite recursion).smiles_to_inchikeyandinchi_to_inchikeyguard against empty/Noneintermediate values before callingInchiToInchiKey.