Struct BigSmiles 

pub struct BigSmiles {
    pub segments: Vec<BigSmilesSegment>,
}

A parsed BigSMILES string: a sequence of SMILES fragments and stochastic objects.

Examples

use bigsmiles::parse;

let pe = parse("{[]CC[]}").unwrap();        // polyethylene
let pe_end = parse("CC{[$]CC[$]}CC").unwrap(); // α,ω-dimethyl polyethylene
assert_eq!(pe_end.segments.len(), 3);

Fields

segments: Vec<BigSmilesSegment>

Ordered sequence of segments making up the BigSMILES string.

Implementations

impl BigSmiles

pub fn first_stochastic(&self) -> Option<&StochasticObject>

Returns the first stochastic object in the BigSMILES string, if any.

Example

use bigsmiles::parse;

let bs = parse("CC{[$]CC[$]}CC").unwrap();
let stoch = bs.first_stochastic().unwrap();
assert_eq!(stoch.repeat_units.len(), 1);

pub fn prefix_segments(&self) -> &[BigSmilesSegment]

Returns the segments preceding the first stochastic object (initiator / α-end group, e.g. the CC in CC{[$]CC[$]}).

pub fn suffix_segments(&self) -> &[BigSmilesSegment]

Returns the segments following the last stochastic object (terminator / ω-end group, e.g. the CC in {[$]CC[$]}CC).

Trait Implementations

impl Clone for BigSmiles

fn clone(&self) -> BigSmiles

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BigSmiles

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

Formats the value using the given formatter.

impl Display for BigSmiles

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

Formats the value using the given formatter.

impl PartialEq for BigSmiles

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