Struct SubstanceIdentifier 

pub struct SubstanceIdentifier {
    pub cas: Option<String>,
    pub smiles: Option<String>,
    pub iupac_name: Option<String>,
    pub inchi: Option<String>,
    pub inchi_key: Option<String>,
    pub cid: Option<u64>,
}

Set of identifiers for a single chemical compound.

Provide at least one field. When multiple fields are set, the pipeline uses them in priority order: CAS → SMILES → InChIKey → InChI → IUPAC name.

Important: iupac_name must be an IUPAC systematic name. Trade names and common aliases (e.g. “caustic soda”) are not accepted because they cannot be reliably resolved in PubChem.

Fields

cas: Option<String>

CAS registry number (e.g. "1310-73-2").

smiles: Option<String>

Canonical SMILES string (e.g. "[Na+].[OH-]").

iupac_name: Option<String>

IUPAC systematic name (e.g. "sodium hydroxide").

Do not use trade names or common aliases.

inchi: Option<String>

InChI string (e.g. "InChI=1S/Na.H2O/h;1H/q+1;/p-1").

inchi_key: Option<String>

27-character InChIKey (e.g. "HEMHJVSKTPXQMS-UHFFFAOYSA-M").

cid: Option<u64>

PubChem Compound ID — set automatically after a PubChem lookup.

Implementations

impl SubstanceIdentifier

pub fn from_cas(cas: impl Into<String>) -> Self

pub fn from_smiles(smiles: impl Into<String>) -> Self

pub fn from_iupac_name(name: impl Into<String>) -> Self

pub fn is_empty(&self) -> bool

Returns true when no identifier field has been set.

pub fn display_name(&self) -> String

Short display string for logging and error messages.

Trait Implementations

impl Clone for SubstanceIdentifier

fn clone(&self) -> SubstanceIdentifier

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SubstanceIdentifier

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

Formats the value using the given formatter.

impl Default for SubstanceIdentifier

fn default() -> SubstanceIdentifier

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for SubstanceIdentifier

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for SubstanceIdentifier

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

where __S: Serializer,

Serialize this value into the given Serde serializer.