drugforge.data.backend.rdkit.rdkit_smiles_roundtrip

drugforge.data.backend.rdkit.rdkit_smiles_roundtrip(smi: str) → str[source]

Roundtrip a SMILES string through RDKit to canonicalize it

Parameters:

smi (str) – SMILES string to canonicalize

Returns:

Canonicalized SMILES string

Return type:

str