RDKit::MolPickler Class Reference

handles pickling (serializing) molecules More...

#include <MolPickler.h>

List of all members.

Public Types
enum	Tags {   VERSION = 0, BEGINATOM, ATOM_INDEX, ATOM_NUMBER,   ATOM_POS, ATOM_CHARGE, ATOM_NEXPLICIT, ATOM_CHIRALTAG,   ATOM_MASS, ATOM_ISAROMATIC, ENDATOM, BEGINBOND,   BOND_INDEX, BOND_BEGATOMIDX, BOND_ENDATOMIDX, BOND_TYPE,   BOND_DIR, ENDBOND, BEGINPROPS, ENDPROPS,   BEGINSSSR, ENDSSSR, ENDMOL, BEGINCONFS,   ATOM_MAPNUMBER, BEGINQUERY, QUERY_VALUE, QUERY_ISNEGATED,   QUERY_NUMCHILDREN, QUERY_BOOL, QUERY_AND, QUERY_OR,   QUERY_XOR, QUERY_EQUALS, QUERY_GREATER, QUERY_GREATEREQUAL,   QUERY_LESS, QUERY_LESSEQUAL, QUERY_RANGE, QUERY_SET,   QUERY_NULL, QUERY_ATOMRING, QUERY_RECURSIVE, ENDQUERY }
	mark the endian-ness of the pickle More...
Static Public Member Functions
static void	pickleMol (const ROMol *mol, std::ostream &ss)
	pickles a molecule and sends the results to stream ss
static void	pickleMol (const ROMol &mol, std::ostream &ss)
static void	pickleMol (const ROMol *mol, std::string &res)
	pickles a molecule and adds the results to string res
static void	pickleMol (const ROMol &mol, std::string &res)
static void	molFromPickle (const std::string &pickle, ROMol *mol)
	constructs a molecule from a pickle stored in a string
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
static void	molFromPickle (std::istream &ss, ROMol &mol)
Static Public Attributes
static const boost::int32_t	versionMajor
static const boost::int32_t	versionMinor
static const boost::int32_t	versionPatch
	mark the pickle version
static const boost::int32_t	endianId

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Detailed Description

handles pickling (serializing) molecules

Definition at line 42 of file MolPickler.h.

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Member Enumeration Documentation

enum RDKit::MolPickler::Tags

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.

Enumerator:

VERSION
BEGINATOM
ATOM_INDEX
ATOM_NUMBER
ATOM_POS
ATOM_CHARGE
ATOM_NEXPLICIT
ATOM_CHIRALTAG
ATOM_MASS
ATOM_ISAROMATIC
ENDATOM
BEGINBOND
BOND_INDEX
BOND_BEGATOMIDX
BOND_ENDATOMIDX
BOND_TYPE
BOND_DIR
ENDBOND
BEGINPROPS
ENDPROPS
BEGINSSSR
ENDSSSR
ENDMOL
BEGINCONFS
ATOM_MAPNUMBER
BEGINQUERY
QUERY_VALUE
QUERY_ISNEGATED
QUERY_NUMCHILDREN
QUERY_BOOL
QUERY_AND
QUERY_OR
QUERY_XOR
QUERY_EQUALS
QUERY_GREATER
QUERY_GREATEREQUAL
QUERY_LESS
QUERY_LESSEQUAL
QUERY_RANGE
QUERY_SET
QUERY_NULL
QUERY_ATOMRING
QUERY_RECURSIVE
ENDQUERY

Definition at line 50 of file MolPickler.h.

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Member Function Documentation

static void RDKit::MolPickler::pickleMol	(	const ROMol *	mol,
		std::ostream &	ss
	)			[static]

pickles a molecule and sends the results to stream ss

Referenced by pickleMol().

static void RDKit::MolPickler::pickleMol	(	const ROMol &	mol,
		std::ostream &	ss
	)			[inline, static]

Definition at line 99 of file MolPickler.h.

References pickleMol().

static void RDKit::MolPickler::pickleMol	(	const ROMol *	mol,
		std::string &	res
	)			[static]

pickles a molecule and adds the results to string res

static void RDKit::MolPickler::pickleMol	(	const ROMol &	mol,
		std::string &	res
	)			[inline, static]

Definition at line 102 of file MolPickler.h.

References pickleMol().

static void RDKit::MolPickler::molFromPickle	(	const std::string &	pickle,
		ROMol *	mol
	)			[static]

constructs a molecule from a pickle stored in a string

Referenced by molFromPickle().

static void RDKit::MolPickler::molFromPickle	(	const std::string &	pickle,
		ROMol &	mol
	)			[inline, static]

Definition at line 106 of file MolPickler.h.

References molFromPickle().

static void RDKit::MolPickler::molFromPickle	(	std::istream &	ss,
		ROMol *	mol
	)			[static]

constructs a molecule from a pickle stored in a stream

static void RDKit::MolPickler::molFromPickle	(	std::istream &	ss,
		ROMol &	mol
	)			[inline, static]

Definition at line 110 of file MolPickler.h.

References molFromPickle().

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Member Data Documentation

const boost::int32_t RDKit::MolPickler::versionMajor [static]

Definition at line 44 of file MolPickler.h.

const boost::int32_t RDKit::MolPickler::versionMinor [static]

Definition at line 44 of file MolPickler.h.

const boost::int32_t RDKit::MolPickler::versionPatch [static]

mark the pickle version

Definition at line 44 of file MolPickler.h.

const boost::int32_t RDKit::MolPickler::endianId [static]

Definition at line 45 of file MolPickler.h.

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The documentation for this class was generated from the following file:

• MolPickler.h