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abfddf2a79
* Add many new c++ catch2 performance benchmarks. * inline splitmix64 from boost, splitmix64 is not always available in boost. fun fact, this version is ~twice as fast * reduce intensity of memory pressure test, target 200MB usage. * new bench compound; accept suggestion from code review * bench MolToCXSmiles * Update Code/Bench/stereo.cpp * impl first part of the suggestions from code reveiw * impl second part of the suggestions from code reveiw
47 lines
1.1 KiB
C++
47 lines
1.1 KiB
C++
#include <catch2/catch_all.hpp>
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#include <string>
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#include "bench_common.hpp"
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#include <GraphMol/ROMol.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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using namespace RDKit;
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TEST_CASE("SmilesToMol", "[smiles]") {
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BENCHMARK("SmilesToMol") {
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auto total_atoms = 0;
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for (auto smiles : bench_common::SAMPLES) {
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auto mol = v2::SmilesParse::MolFromSmiles(smiles);
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REQUIRE(mol);
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total_atoms += mol->getNumAtoms();
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}
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return total_atoms;
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};
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}
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TEST_CASE("MolToSmiles", "[smiles]") {
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auto samples = bench_common::load_samples();
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BENCHMARK("MolToSmiles") {
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auto total_length = 0;
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for (auto &mol : samples) {
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auto smiles = MolToSmiles(mol);
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total_length += smiles.size();
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}
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return total_length;
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};
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}
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TEST_CASE("MolToCXSmiles", "[smiles]") {
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auto samples = bench_common::load_samples();
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BENCHMARK("MolToCXSmiles") {
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auto total_length = 0;
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for (auto &mol : samples) {
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auto smiles = MolToCXSmiles(mol);
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total_length += smiles.size();
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}
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return total_length;
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};
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}
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