Struct StructuralFeatures 

pub struct StructuralFeatures {
    pub carbon_count: u32,
    pub hydroxyl_count: u32,
    pub carbonyl_count: u32,
    pub has_ring: bool,
    pub has_aromatic_ring: bool,
    pub has_cc_double_bond: bool,
    pub has_halogen: bool,
}

Atom-count and connectivity properties extracted from a SMILES string.

These supplement functional-group detection and are used by crate::smiles::chapter_map::map_to_subheading to resolve 4-digit HS headings to 6-digit subheadings.

Analysis is heuristic and designed for PubChem canonical SMILES.

Fields

carbon_count: u32

Total carbon atom count (uppercase C + aromatic c, excluding Cl).

hydroxyl_count: u32

Estimated hydroxyl (–OH) group count.

For carboxylic acids this includes the acid –OH (one per –COOH). Use hydroxyl_count.saturating_sub(1) when CarboxylicAcid is in the detected functional groups to get the extra alcohol –OH count.

carbonyl_count: u32

Number of C=O (carbonyl) groups (ketone, aldehyde, ester, acid, etc.).

has_ring: bool

true when the SMILES contains a ring-closure digit outside brackets.

has_aromatic_ring: bool

true when lowercase aromatic-carbon atoms (c) are present.

has_cc_double_bond: bool

true when a C=C aliphatic double bond is present.

has_halogen: bool

true when a halogen substituent (F, Cl, Br, I) is present.

Trait Implementations

impl Clone for StructuralFeatures

fn clone(&self) -> StructuralFeatures

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for StructuralFeatures

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

Formats the value using the given formatter.

impl Default for StructuralFeatures

fn default() -> StructuralFeatures

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for StructuralFeatures

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for StructuralFeatures

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.