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//
// Copyright (C) 2018 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include <iostream>
#include <string>
#include <GraphMol/RDKitBase.h>
#include "SmilesParse.h"
#include "SmilesWrite.h"
#include "SmartsWrite.h"
#include <RDGeneral/RDLog.h>
//#include <boost/log/functions.hpp>
using namespace RDKit;
using namespace std;
void testParseAtomSmiles() {
BOOST_LOG(rdInfoLog) << "Testing ParseAtomSmiles" << std::endl;
{ // these should pass
std::vector<std::string> smiles = {"C", "[NH4+]", "[13C@H]"};
for (const auto &pr : smiles) {
std::unique_ptr<Atom> a1(SmilesToAtom(pr));
TEST_ASSERT(a1);
TEST_ASSERT(a1->getAtomicNum() > 0);
}
}
{ // these should fail
std::vector<std::string> smiles = {"CO", "", "C-O", "-", "[Bg]"};
for (const auto &pr : smiles) {
std::unique_ptr<Atom> a1(SmilesToAtom(pr));
TEST_ASSERT(!a1);
}
}
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
void testParseBondSmiles() {
BOOST_LOG(rdInfoLog) << "Testing ParseBondSmiles" << std::endl;
{ // these should pass
std::vector<std::string> smiles = {":", "=", "#", "-", "/", "\\"};
for (const auto &pr : smiles) {
std::unique_ptr<Bond> a1(SmilesToBond(pr));
TEST_ASSERT(a1);
}
}
{ // these should fail
std::vector<std::string> smiles = {"C", "", "C-O", "*"};
for (const auto &pr : smiles) {
std::unique_ptr<Bond> a1(SmilesToBond(pr));
TEST_ASSERT(!a1);
}
}
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
void testParseAtomSmarts() {
BOOST_LOG(rdInfoLog) << "Testing ParseAtomSmarts" << std::endl;
{ // these should pass
std::vector<std::string> smiles = {"C", "[NH4+]", "[13C@H]",
"[C,N,$(C=CC)]"};
for (const auto &pr : smiles) {
std::unique_ptr<Atom> a1(SmartsToAtom(pr));
TEST_ASSERT(a1);
}
}
{ // these should fail
std::vector<std::string> smiles = {"CO", "", "C-O", "-", "[Bg]"};
for (const auto &pr : smiles) {
std::unique_ptr<Atom> a1(SmartsToAtom(pr));
TEST_ASSERT(!a1);
}
}
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
void testParseBondSmarts() {
BOOST_LOG(rdInfoLog) << "Testing ParseBondSmarts" << std::endl;
{ // these should pass
std::vector<std::string> smiles = {":", "=", "#", "-", "/",
"\\", "@", "!-", "=,#"};
for (const auto &pr : smiles) {
std::unique_ptr<Bond> a1(SmartsToBond(pr));
TEST_ASSERT(a1);
}
}
{ // these should fail
std::vector<std::string> smiles = {"C", "", "-O", "*"};
for (const auto &pr : smiles) {
std::unique_ptr<Bond> a1(SmartsToBond(pr));
TEST_ASSERT(!a1);
}
}
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
int main(int argc, char *argv[]) {
(void)argc;
(void)argv;
RDLog::InitLogs();
// boost::logging::enable_logs("rdApp.debug");
#if 1
testParseAtomSmiles();
testParseBondSmiles();
testParseAtomSmarts();
testParseBondSmarts();
#endif
}
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