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// $Id$
//
// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/ChemReactions/ReactionParser.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/SmilesParse/SmartsWrite.h>
#include <sstream>
namespace RDKit {
//! returns the reaction SMARTS for a reaction
std::string ChemicalReactionToRxnSmarts(ChemicalReaction &rxn){
std::string res="";
for(MOL_SPTR_VECT::const_iterator iter=rxn.beginReactantTemplates();
iter != rxn.endReactantTemplates();++iter){
if(iter!=rxn.beginReactantTemplates()) res +=".";
res += MolToSmarts(**iter,true);
}
res += ">>";
for(MOL_SPTR_VECT::const_iterator iter=rxn.beginProductTemplates();
iter != rxn.endProductTemplates();++iter){
if(iter!=rxn.beginProductTemplates()) res +=".";
res += MolToSmarts(**iter,true);
}
return res;
};
#if 1
//! returns an RXN block for a reaction
std::string ChemicalReactionToRxnBlock(const ChemicalReaction &rxn){
std::ostringstream res;
res<<"$RXN\n\n RDKit\n\n";
res<<std::setw(3)<<rxn.getNumReactantTemplates()<<std::setw(3)<<rxn.getNumProductTemplates()<<"\n";
for(MOL_SPTR_VECT::const_iterator iter=rxn.beginReactantTemplates();
iter != rxn.endReactantTemplates();++iter){
// to write the mol block, we need ring information:
MolOps::findSSSR(**iter);
res<<"$MOL\n";
res << MolToMolBlock(**iter,true,-1,false);
}
for(MOL_SPTR_VECT::const_iterator iter=rxn.beginProductTemplates();
iter != rxn.endProductTemplates();++iter){
// to write the mol block, we need ring information:
MolOps::findSSSR(**iter);
res<<"$MOL\n";
res << MolToMolBlock(**iter,true,-1,false);
}
return res.str();
};
#endif
}
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