Struct feos_core::parameter::Identifier

pub struct Identifier {
    pub cas: String,
    pub name: Option<String>,
    pub iupac_name: Option<String>,
    pub smiles: Option<String>,
    pub inchi: Option<String>,
    pub formula: Option<String>,
}

A collection of identifiers for a chemical structure or substance.

Fields

cas: String

CAS number

name: Option<String>

Commonly used english name

iupac_name: Option<String>

IUPAC name

smiles: Option<String>

SMILES key

inchi: Option<String>

InchI key

formula: Option<String>

Chemical formula

Implementations

impl Identifier

pub fn new(
    cas: &str,
    name: Option<&str>,
    iupac_name: Option<&str>,
    smiles: Option<&str>,
    inchi: Option<&str>,
    formula: Option<&str>
) -> Identifier

Create a new identifier.

Examples

let methanol = Identifier::new(
    "67-56-1",
    Some("methanol"),
    Some("methanol"),
    Some("CO"),
    Some("InChI=1S/CH4O/c1-2/h2H,1H3"),
    Some("CH4O")
);

pub fn as_string(&self, option: IdentifierOption) -> Option<String>

Trait Implementations

impl Clone for Identifier

fn clone(&self) -> Identifier

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for Identifier

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

Formats the value using the given formatter.

impl Default for Identifier

fn default() -> Identifier

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Identifier

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error> where
    __D: Deserializer<'de>, 

Deserialize this value from the given Serde deserializer.

impl Display for Identifier

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

Formats the value using the given formatter.

impl Hash for Identifier

fn hash<H: Hasher>(&self, state: &mut H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H) where
    H: Hasher, 

Feeds a slice of this type into the given Hasher.

impl PartialEq<Identifier> for Identifier

fn eq(&self, other: &Self) -> bool

This method tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

This method tests for !=.

impl Serialize for Identifier

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

Serialize this value into the given Serde serializer.

impl Eq for Identifier