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ChemicalNormalizationResult

sdsforge_core::normalize

Struct ChemicalNormalizationResult 

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pub struct ChemicalNormalizationResult {
    pub original_smiles: Option<String>,
    pub canonical_smiles: Option<String>,
    pub status: NormalizationStatus,
    pub issues: Vec<NormalizationIssue>,
    pub calculated: CalculatedIdentityProperties,
    pub screening_alerts: Vec<String>,
}
Expand description

Result of normalizing one candidate. canonical_smiles is a deterministic transformation of the input for this chematic version, not a confirmation of chemical identity — a candidate a normalizer cannot process at all (missing/invalid structure, or the chematic-normalization feature disabled) still returns supplied CAS/name/concentration data untouched elsewhere in the generation pipeline; this result only ever adds information, it never causes already-resolved fields to be discarded.

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§original_smiles: Option<String>

The candidate’s own SMILES, unchanged, kept separate from anything derived from it.

§canonical_smiles: Option<String>§status: NormalizationStatus§issues: Vec<NormalizationIssue>§calculated: CalculatedIdentityProperties§screening_alerts: Vec<String>

PAINS/Brenk substructure alert names — screening-only, never a GHS classification or confirmed hazard, never product-level evidence, never blocks release by itself.

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impl Clone for ChemicalNormalizationResult

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fn clone(&self) -> ChemicalNormalizationResult

Returns a duplicate of the value. Read more
1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for ChemicalNormalizationResult

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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🔬This is a nightly-only experimental API. (clone_to_uninit)
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