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RDKit
Open-source cheminformatics and machine learning.
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12 #ifndef RD_RXNPICKLE_H_2JUNE2009
13 #define RD_RXNPICKLE_H_2JUNE2009
25 class ChemicalReaction;
29 :
public std::exception {
33 const char *
what() const noexcept
override{
return _msg.c_str(); };
34 const char *
message() const noexcept{
return what(); };
67 unsigned int propertyFlags);
73 unsigned int propertyFlags) {
78 unsigned int propertyFlags);
84 unsigned int propertyFlags) {
107 unsigned int propertyFlags);
110 static void _depickle(std::istream &ss,
ChemicalReaction *rxn,
int version);
113 static void _pickleProperties(std::ostream &ss,
const RDProps &props,
114 unsigned int pickleFlags);
116 static void _unpickleProperties(std::istream &ss,
RDProps &props);
static void pickleReaction(const ChemicalReaction &rxn, std::string &res)
RDKIT_CHEMREACTIONS_EXPORT void pickle(const boost::shared_ptr< EnumerationStrategyBase > &enumerator, std::ostream &ss)
pickles a EnumerationStrategy and adds the results to a stream ss
static void reactionFromPickle(const std::string &pickle, ChemicalReaction &rxn)
static void pickleReaction(const ChemicalReaction *rxn, std::string &res, unsigned int propertyFlags)
pickles a reaction and adds the results to string res
static void pickleReaction(const ChemicalReaction &rxn, std::ostream &ss, unsigned int propertyFlags)
ReactionPicklerException(const std::string msg)
static void pickleReaction(const ChemicalReaction *rxn, std::string &res)
static void reactionFromPickle(std::istream &ss, ChemicalReaction &rxn)
static const std::int32_t versionMajor
mark the pickle version
used to indicate exceptions whilst pickling (serializing) reactions
ReactionPicklerException(const char *msg)
~ReactionPicklerException() noexcept
static void reactionFromPickle(std::istream &ss, ChemicalReaction *rxn)
static void pickleReaction(const ChemicalReaction &rxn, std::ostream &ss)
static void reactionFromPickle(const std::string &pickle, ChemicalReaction *rxn)
static void pickleReaction(const ChemicalReaction &rxn, std::string &res, unsigned int propertyFlags)
const char * what() const noexcept override
This is a class for storing and applying general chemical reactions.
const char * message() const noexcept
static void pickleReaction(const ChemicalReaction *rxn, std::ostream &ss)
static const std::int32_t versionMinor
mark the pickle version
#define RDKIT_CHEMREACTIONS_EXPORT
handles pickling (serializing) reactions
static void pickleReaction(const ChemicalReaction *rxn, std::ostream &ss, unsigned int propertyFlags)
pickles a reaction and sends the results to stream ss
static const std::int32_t endianId
static const std::int32_t versionPatch
mark the pickle version