/usr/include/rdkit/GraphMol/ChemReactions/ReactionUtils.h is in librdkit-dev 201503-3.
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// Copyright (c) 2014, 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.
//
#ifndef __RD_REACTION_UTILS_H
#define __RD_REACTION_UTILS_H
#include <GraphMol/ChemReactions/Reaction.h>
namespace RDKit{
enum ReactionMoleculeType{
Reactant,
Product,
Agent
};
MOL_SPTR_VECT::const_iterator getStartIterator(
const ChemicalReaction &rxn,
ReactionMoleculeType t);
MOL_SPTR_VECT::const_iterator getEndIterator(
const ChemicalReaction &rxn,
ReactionMoleculeType t);
bool hasReactantTemplateSubstructMatch(
const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
bool hasProductTemplateSubstructMatch(
const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
bool hasAgentTemplateSubstructMatch(
const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn);
bool hasReactionSubstructMatch(
const ChemicalReaction &rxn,
const ChemicalReaction &query_rxn, bool includeAgents=false);
bool hasReactionAtomMapping(const ChemicalReaction &rxn);
bool isReactionTemplateMoleculeAgent(const ROMol &mol, double agentThreshold);
void updateProductsStereochem(ChemicalReaction *rxn);
} // end of RDKit namespace
#endif
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