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// $Id: smamain.cpp 1625 2011-01-13 04:22:56Z glandrum $
//
// 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 "SmilesParse.h"
#include "SmilesWrite.h"
#include <RDGeneral/RDLog.h>
using namespace RDKit;
using namespace std;
typedef ROMol Mol;
int
main(int argc, char *argv[])
{
RDLog::InitLogs();
int i=0;
Mol *mol;
if(argc < 2){
return 1;
} else {
string sma;
bool debugParse = false;
int startP=1;
if(argc>2){
string arg(argv[1]);
if(arg=="-d"){
debugParse = true;
startP = 2;
}
}
while(startP<argc){
sma = argv[startP++];
std::cout << "In SMARTS: " << sma << std::endl;
mol = SmartsToMol(sma,debugParse);
if(!mol){
BOOST_LOG(rdErrorLog) << "FAILED PARSE: " << sma << std::endl;
}
}
}
return 1;
}
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