Struct InchiOutput 

pub struct InchiOutput { /* private fields */ }

The successful result of generating an InChI.

An InchiOutput is returned when generation succeeds — including the case where the library issued a warning (Status::Warning) but still produced an identifier. Inspect InchiOutput::status and InchiOutput::message to distinguish a clean result from a warned one.

use inchi::{from_molfile, Status};

let methane = "\n  test\n\n  1  0  0  0  0  0  0  0  0  0999 V2000\n    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\nM  END\n";
let out = from_molfile(methane, ())?;
assert_eq!(out.inchi(), "InChI=1S/CH4/h1H4");
assert_eq!(out.status(), Status::Okay);

Implementations

impl InchiOutput

pub fn inchi(&self) -> &str

The generated InChI identifier, e.g. InChI=1S/CH4/h1H4.

let out = from_molfile(m, ())?;
assert_eq!(out.inchi(), "InChI=1S/H2O/h1H2");

pub fn aux_info(&self) -> &str

The auxiliary information (AuxInfo=...) string, or empty if it was disabled via Options::aux_info(false).

let out = from_molfile(m, ())?;
assert!(out.aux_info().starts_with("AuxInfo="));

pub fn message(&self) -> &str

Any warning or informational message from the library (empty if none).

let out = from_molfile(m, ())?;
assert!(out.message().is_empty());

pub fn log(&self) -> &str

The library’s human-readable log of recognized options and diagnostics.

let out = from_molfile(m, ())?;
let _ = out.log();

pub fn status(&self) -> Status

The status class of this (successful) result: Status::Okay or Status::Warning.

let out = from_molfile(m, ())?;
assert!(out.status().is_success());

pub fn is_clean(&self) -> bool

Returns true if generation completed without any warning.

let out = from_molfile(m, ())?;
assert!(out.is_clean());

pub fn into_inchi(self) -> String

Consumes the result, returning the owned InChI string.

let inchi: String = from_molfile(m, ())?.into_inchi();
assert_eq!(inchi, "InChI=1S/CH4/h1H4");

Trait Implementations

impl Clone for InchiOutput

fn clone(&self) -> InchiOutput

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for InchiOutput

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

Formats the value using the given formatter.

impl Eq for InchiOutput

impl PartialEq for InchiOutput

fn eq(&self, other: &InchiOutput) -> 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 InchiOutput