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RDKit
Open-source cheminformatics and machine learning.
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handles pickling (serializing) molecules More...
#include <MolPickler.h>
Static Public Member Functions | |
static unsigned int | getDefaultPickleProperties () |
static void | setDefaultPickleProperties (unsigned int) |
static void | pickleMol (const ROMol *mol, std::ostream &ss) |
pickles a molecule and sends the results to stream ss More... | |
static void | pickleMol (const ROMol *mol, std::ostream &ss, unsigned int propertyFlags) |
static void | pickleMol (const ROMol &mol, std::ostream &ss) |
static void | pickleMol (const ROMol &mol, std::ostream &ss, unsigned int propertyFlags) |
static void | pickleMol (const ROMol *mol, std::string &res) |
pickles a molecule and adds the results to string res More... | |
static void | pickleMol (const ROMol *mol, std::string &res, unsigned int propertyFlags) |
static void | pickleMol (const ROMol &mol, std::string &res) |
static void | pickleMol (const ROMol &mol, std::string &res, unsigned int propertyFlags) |
static void | molFromPickle (const std::string &pickle, ROMol *mol) |
constructs a molecule from a pickle stored in a string More... | |
static void | molFromPickle (const std::string &pickle, ROMol &mol) |
static void | molFromPickle (std::istream &ss, ROMol *mol) |
constructs a molecule from a pickle stored in a stream More... | |
static void | molFromPickle (std::istream &ss, ROMol &mol) |
Static Public Attributes | |
static const boost::int32_t | versionMajor |
mark the pickle major version More... | |
static const boost::int32_t | versionMinor |
mark the pickle minor version More... | |
static const boost::int32_t | versionPatch |
mark the pickle patch version More... | |
static const boost::int32_t | endianId |
handles pickling (serializing) molecules
Definition at line 62 of file MolPickler.h.
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, you will break old pickles.
Definition at line 73 of file MolPickler.h.
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constructs a molecule from a pickle stored in a string
Referenced by RDKit::CachedMolHolder::getMol(), RDKit::EnumerateLibrary::getReagents(), and molFromPickle().
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inlinestatic |
Definition at line 165 of file MolPickler.h.
References molFromPickle().
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constructs a molecule from a pickle stored in a stream
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inlinestatic |
Definition at line 171 of file MolPickler.h.
References molFromPickle().
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pickles a molecule and sends the results to stream ss
Referenced by RDKit::CachedMolHolder::addMol(), RDKit::SmartsMatcher::copy(), RDKit::EnumerateLibrary::getReagents(), and pickleMol().
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inlinestatic |
Definition at line 148 of file MolPickler.h.
References pickleMol().
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pickles a molecule and adds the results to string res
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inlinestatic |
Definition at line 158 of file MolPickler.h.
References RDKit::EnumerationStrategyPickler::pickle(), and pickleMol().
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Definition at line 67 of file MolPickler.h.
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mark the pickle major version
Definition at line 64 of file MolPickler.h.
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mark the pickle minor version
Definition at line 65 of file MolPickler.h.
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mark the pickle patch version
Definition at line 66 of file MolPickler.h.