A rooted glycan tree, with the reducing-end monosaccharide at node zero. More...

#include <OpenMS/CHEMISTRY/GlycanStructure.h>

Classes
struct	Node
	A monosaccharide and its linkage towards the reducing end. More...

Public Member Functions
Size	addMonosaccharide (const ProForma::GlycanComposition::Monosaccharide &monosaccharide, std::optional< Size > parent=std::nullopt, const std::string &linkage="")
	Add the root or a child and return its stable index.

const std::vector< Node > &	getNodes () const
	Return the nodes in insertion order.

ProForma::GlycanComposition	getComposition () const
	Return the composition, retaining named and formula components.

Private Attributes
std::vector< Node >	nodes_

Detailed Description

A rooted glycan tree, with the reducing-end monosaccharide at node zero.

Nodes have stable, zero-based indices. Each new node is attached to an existing parent, so disconnected graphs and cycles cannot be constructed. Linkage labels (for example "beta1-4") are optional metadata; glycosidic fragment masses do not depend on them. Monosaccharide formulas describe residues (water excluded), as in ProForma. This is not a WURCS parser or a GNOme resolver.

Class Documentation

◆ OpenMS::GlycanStructure::Node

struct OpenMS::GlycanStructure::Node

A monosaccharide and its linkage towards the reducing end.

Class Members
string	linkage
Monosaccharide	monosaccharide
optional< Size >	parent

Member Function Documentation

◆ addMonosaccharide()

Size addMonosaccharide	(	const ProForma::GlycanComposition::Monosaccharide &	monosaccharide,
		std::optional< Size >	parent = `std::nullopt`,
		const std::string &	linkage = `""`
	)

Add the root or a child and return its stable index.

Parameters

[in]	monosaccharide	Named residue or neutral, positive empirical formula
[in]	parent	No value for the root; an existing node index otherwise
[in]	linkage	Optional linkage description

Exceptions

Exception::InvalidParameter	for an invalid parent or charged/empty formula
Exception::ElementNotFound	for an unknown monosaccharide

◆ getComposition()

ProForma::GlycanComposition getComposition ( ) const

Return the composition, retaining named and formula components.

◆ getNodes()

const std::vector< Node > & getNodes ( ) const

Return the nodes in insertion order.

Member Data Documentation

◆ nodes_

std::vector<Node> nodes_

private

Classes

Public Member Functions

Private Attributes