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SmilesClassification

hs_predict::smiles

Struct SmilesClassification 

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pub struct SmilesClassification {
    pub organic_class: OrganicInorganic,
    pub functional_groups: Vec<FunctionalGroup>,
    pub heading_hint: HeadingHint,
}
Expand description

Result of SMILES-based functional group analysis and HS heading estimation.

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§organic_class: OrganicInorganic

Whether the compound is organic, inorganic, or organometallic.

§functional_groups: Vec<FunctionalGroup>

Functional groups detected in the SMILES string. May be empty for simple hydrocarbons (alkanes, alkenes, etc.).

§heading_hint: HeadingHint

Best-guess HS chapter / heading based on detected groups.

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impl Clone for SmilesClassification

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fn clone(&self) -> SmilesClassification

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 SmilesClassification

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

Formats the value using the given formatter. Read more

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
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fn vzip(self) -> V

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