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// $Id$
//
// Copyright (C) 2001-2006 Randal Henne, Greg Landrum and Rational Discovery
// LLC
//
// @@ 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 <iostream>
#include <RDGeneral/RDLog.h>
//#include <boost/log/functions.hpp>
#include "SmilesParse.h"
#include "SmilesWrite.h"
using namespace RDKit;
using namespace std;
typedef ROMol Mol;
int main(int argc, char *argv[]) {
RDLog::InitLogs();
boost::logging::enable_logs("rdApp.debug");
int i = 0;
Mol *mol;
if (argc < 2) {
string smis[] = {"C", "CC", "C-C", "C=C", "[CH2+]C[CH+2]", "C1CC=1",
"C=1CC1", "CCC", "C=C-O", "C1CC1", "C1NC1", "C1=CC1",
"C1CCC1", "CC(C)CC", "CC(=O)O", "C1C(=O)C1", "C1C(N)C1",
"CC(O)C",
//"(OC)CCC",
"CC=(CO)C",
//"(OC)=CCC",
"OC=CCC", "CC([O-])O", "C1CC2C1CC2", "Cl/C=C/Cl",
"Cl/C=C\\Cl", "CCC=", "Cl/C=C/Cl", "Cl/C=C\\Cl", "EOS"};
while (smis[i] != "EOS") {
std::cout << "Doing: " << smis[i] << std::endl;
mol = SmilesToMol(smis[i]);
if (mol) {
std::cout << "\t" << mol->getNumAtoms() << " atoms" << std::endl;
// mol->debugMol(cout);
// std::cout << std::endl;
std::cout << "\tSMILES: ";
std::cout << MolToSmiles(*mol) << std::endl;
delete mol;
}
i++;
}
} else {
string smi;
std::cout << "Doing: " << smi << std::endl;
bool debugParse = false, doSmarts = false;
int startP = 1;
while (startP < argc) {
string arg(argv[startP]);
if (arg == "-d") {
debugParse = true;
startP++;
} else if (arg == "-sma") {
doSmarts = true;
startP++;
} else {
break;
}
}
while (startP < argc) {
smi = argv[startP++];
if (doSmarts) {
std::cout << "In SMARTS: " << smi << std::endl;
mol = SmartsToMol(smi, debugParse);
} else {
std::cout << "In SMILES: " << smi << std::endl;
mol = SmilesToMol(smi, debugParse);
std::cout << "Out SMILES: " << std::endl;
smi = MolToSmiles(*mol, true);
std::cout << " " << smi << std::endl;
}
}
}
return 1;
}
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