struct topo::LibraryMatch

Overview

#include <topo_fingerprint.hpp>
 
struct LibraryMatch {
    // fields
 
    std::vector<std::string> labels;
    std::map<std::string, int> counts;
    std::vector<int> depth;
    int matched = 0;
};

Detailed Documentation

Fields

std::vector<std::string> labels

per atom; “” when no key matches

std::map<std::string, int> counts

label -> atoms, “” for unmatched

std::vector<int> depth

per atom: hops of the library that named it, 0 when none