/usr/include/rdkit/GraphMol/ChemReactions/ReactionPickler.h is in librdkit-dev 201503-3.
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// Copyright (C) 2009 Greg Landrum
// Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
//
// @@ 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.
//
#ifndef _RD_RXNPICKLE_H_2JUNE2009_
#define _RD_RXNPICKLE_H_2JUNE2009_
// Std stuff
#include <iostream>
#include <string>
#include <exception>
#ifdef WIN32
#include <ios>
#endif
namespace RDKit{
class ChemicalReaction;
//! used to indicate exceptions whilst pickling (serializing) reactions
class ReactionPicklerException : public std::exception {
public :
ReactionPicklerException(const char *msg) : _msg(msg) {};
ReactionPicklerException(const std::string msg) : _msg(msg) {};
const char *message () const { return _msg.c_str(); };
~ReactionPicklerException () throw () {};
private :
std::string _msg;
};
//! handles pickling (serializing) reactions
class ReactionPickler{
public:
static const boost::int32_t versionMajor,versionMinor,versionPatch; //!< mark the pickle version
static const boost::int32_t endianId; //! mark the endian-ness of the pickle
//! the pickle format is tagged using these tags:
//! NOTE: if you add to this list, be sure to put new entries AT THE BOTTOM, otherwise
//! you will break old pickles.
typedef enum {
VERSION=10000,
BEGINREACTANTS,
ENDREACTANTS,
BEGINPRODUCTS,
ENDPRODUCTS,
BEGINAGENTS,
ENDAGENTS,
ENDREACTION,
} Tags;
//! pickles a reaction and sends the results to stream \c ss
static void pickleReaction(const ChemicalReaction *rxn,std::ostream &ss);
static void pickleReaction(const ChemicalReaction &rxn,std::ostream &ss) {
ReactionPickler::pickleReaction(&rxn,ss);
};
//! pickles a reaction and adds the results to string \c res
static void pickleReaction(const ChemicalReaction *rxn,std::string &res);
static void pickleReaction(const ChemicalReaction &rxn,std::string &res) {
ReactionPickler::pickleReaction(&rxn,res);
};
//! constructs a reaction from a pickle stored in a string
static void reactionFromPickle(const std::string &pickle,ChemicalReaction *rxn);
static void reactionFromPickle(const std::string &pickle,ChemicalReaction &rxn) {
ReactionPickler::reactionFromPickle(pickle,&rxn);
};
//! constructs a reaction from a pickle stored in a stream
static void reactionFromPickle(std::istream &ss,ChemicalReaction *rxn);
static void reactionFromPickle(std::istream &ss,ChemicalReaction &rxn) {
ReactionPickler::reactionFromPickle(ss,&rxn);
};
private:
//! do the actual work of pickling a reaction
static void _pickle(const ChemicalReaction *rxn,std::ostream &ss);
//! do the actual work of de-pickling a reaction
static void _depickle(std::istream &ss,ChemicalReaction *rxn, int version);
};
};
#endif
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