struct topo::KeyLibrary

Overview

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>
 
struct KeyLibrary {
    // fields
 
    std::string method;
    int hops = 0;
    bool coloured = false;
    std::map<std::string, std::string> labelOf;
};

Detailed Documentation

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.

Fields

std::string method

“nauty” or “wl”

bool coloured = false

keys were computed with vertex colours

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

key -> label