A dictionary from local keys to labels: the keys of reference structures (a polymorph library), so any molecule whose rooted neighbourhood matches a reference gets that reference's name. More...

#include <topo_fingerprint.hpp>

Public Attributes
std::string	method
	"nauty" or "wl"
int	hops = 0
bool	coloured = false
	keys were computed with vertex colours
std::map< std::string, std::string >	labelOf
	key -> label

Detailed Description

A dictionary from local keys to labels: the keys of reference structures (a polymorph library), so any molecule whose rooted neighbourhood matches a reference gets that reference's name.

Keys are only comparable when they come from the same method, hop count and colouring, which the header records.

Definition at line 97 of file topo_fingerprint.hpp.

Member Data Documentation

◆ coloured

bool topo::KeyLibrary::coloured = false

keys were computed with vertex colours

Definition at line 100 of file topo_fingerprint.hpp.

◆ hops

int topo::KeyLibrary::hops = 0

Definition at line 99 of file topo_fingerprint.hpp.

◆ labelOf

std::map<std::string, std::string> topo::KeyLibrary::labelOf

key -> label

Definition at line 101 of file topo_fingerprint.hpp.

◆ method

std::string topo::KeyLibrary::method

"nauty" or "wl"

Definition at line 98 of file topo_fingerprint.hpp.

The documentation for this struct was generated from the following file:

/home/runner/work/seams-core/seams-core/src/include/internal/topo_fingerprint.hpp