Results

ProtonationResult(smiles, identifier, states=None)

Data class for protonation results.

identifier

smiles

states = None

to_string(include_states=False)

Convert to output string format.

ProtonationStats(molecules_processed=0, total_variants_generated=0, variants_validated=0, variants_rejected=0, molecules_with_sites=0, molecules_without_sites=0, fallback_used=0)

Statistics for protonation processing.

fallback_used = 0

molecules_processed = 0

molecules_with_sites = 0

molecules_without_sites = 0

total_variants_generated = 0

variants_rejected = 0

variants_validated = 0