Struct Structure 

pub struct Structure { /* private fields */ }

A molecular structure recovered from an InChI string.

use inchi::struct_from_inchi;

let s = struct_from_inchi("InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3")?;
assert_eq!(s.atoms().len(), 3); // two carbons and an oxygen
assert_eq!(s.bonds().len(), 2);

Implementations

impl Structure

pub fn atoms(&self) -> &[StructureAtom]

The atoms, in InChI canonical order.

let s = struct_from_inchi("InChI=1S/H2O/h1H2")?;
assert_eq!(s.atoms()[0].element, "O");
assert_eq!(s.atoms()[0].implicit_hydrogens, 2);

pub fn bonds(&self) -> &[StructureBond]

The bonds, each listed once.

let s = struct_from_inchi("InChI=1S/CH4/h1H4")?;
assert!(s.bonds().is_empty()); // lone carbon, hydrogens are implicit

pub fn stereo(&self) -> &[Stereo]

The 0D stereo descriptors recovered from the InChI.

let s = struct_from_inchi("InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1")?;
assert_eq!(s.stereo().len(), 1);

Trait Implementations

impl Clone for Structure

fn clone(&self) -> Structure

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Structure

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

Formats the value using the given formatter.

impl PartialEq for Structure

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for Structure