rxn.chemutils.conversion.cleanup_smiles

rxn.chemutils.conversion.cleanup_smiles(smiles)

Cleanup a SMILES string, doing the bare minimum.

This means that no canonicalization, no valence check, no kekulization, etc, will be done. See the unit tests for examples.

A minimal sanitization (SANITIZE_FINDRADICALS) is necessary, otherwise “[C]” is converted to “C”.

Parameters

smiles (str) – SMILES to clean up.

Return type

str

Returns

A cleaned-up SMILES string.