rdkit/Code/Bench/molops.cpp

#include <catch2/catch_all.hpp>
#include <string>

#include "bench_common.hpp"

#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/MolOps.h>

using namespace RDKit;

TEST_CASE("MolOps::addHs", "[molops]") {
  auto samples = bench_common::load_samples();
  BENCHMARK("MolOps::addHs") {
    auto total_atoms = 0;
    for (auto &mol : samples) {
      RWMol mol_copy(mol);
      MolOps::addHs(mol_copy);
      total_atoms += mol_copy.getNumAtoms();
    }
    return total_atoms;
  };
}

TEST_CASE("MolOps::FindSSR", "[molops]") {
  auto samples = bench_common::load_samples();
  BENCHMARK("MolOps::FindSSR") {
    auto total = 0;
    for (auto &mol : samples) {
      total += MolOps::findSSSR(mol);
    }
    return total;
  };
}

TEST_CASE("MolOps::getMolFrags", "[molops]") {
  auto samples = bench_common::load_samples();
  BENCHMARK("MolOps::getMolFrags") {
    auto total = 0;
    for (auto &mol : samples) {
      std::vector<std::unique_ptr<ROMol>> frags;
      MolOps::getMolFrags(mol, frags);
      for (auto &frag : frags) {
        total += frag->getNumAtoms();
      }
    }
    return total;
  };
}