RDKit::MolPickler Class Reference

handles pickling (serializing) molecules More...

#include <MolPickler.h>

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 ,   ATOM_DUMMYLABEL , BEGIN_ATOM_MONOMER , ATOM_PDB_RESIDUE_SERIALNUMBER , ATOM_PDB_RESIDUE_ALTLOC ,   ATOM_PDB_RESIDUE_RESIDUENAME , ATOM_PDB_RESIDUE_CHAINID , ATOM_PDB_RESIDUE_INSERTIONCODE , ATOM_PDB_RESIDUE_OCCUPANCY ,   ATOM_PDB_RESIDUE_TEMPFACTOR , ATOM_PDB_RESIDUE_ISHETEROATOM , ATOM_PDB_RESIDUE_SECONDARYSTRUCTURE , ATOM_PDB_RESIDUE_RESIDUENUMBER ,   ATOM_PDB_RESIDUE_SEGMENTNUMBER , END_ATOM_MONOMER , BEGINATOMPROPS , BEGINBONDPROPS ,   BEGINQUERYATOMDATA , BEGINSGROUP , BEGINSTEREOGROUP , BEGINCONFPROPS ,   BEGINCONFS_DOUBLE , QUERY_TYPELABEL , BEGINSYMMSSSR , BEGINFASTFIND ,   BEGINFINDOTHERORUNKNOWN , INVALID_TAG = 255 }

Static Public Member Functions
static unsigned int	getDefaultPickleProperties ()
static void	setDefaultPickleProperties (unsigned int)
static const CustomPropHandlerVec &	getCustomPropHandlers ()
static void	addCustomPropHandler (const CustomPropHandler &handler)
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, 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
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, unsigned int propertyFlags)
	constructs a molecule from a pickle stored in a string
static void	molFromPickle (const std::string &pickle, ROMol &mol, unsigned int propertyFlags)
static void	molFromPickle (const std::string &pickle, ROMol *mol)
static void	molFromPickle (const std::string &pickle, ROMol &mol)
static void	molFromPickle (std::istream &ss, ROMol *mol, unsigned int propertyFlags)
	constructs a molecule from a pickle stored in a stream
static void	molFromPickle (std::istream &ss, ROMol &mol, unsigned int propertyFlags)
static void	molFromPickle (std::istream &ss, ROMol *mol)
static void	molFromPickle (std::istream &ss, ROMol &mol)

Static Public Attributes
static const std::int32_t	versionMajor
	mark the pickle major version
static const std::int32_t	versionMinor
	mark the pickle minor version
static const std::int32_t	versionPatch
	mark the pickle patch version
static const std::int32_t	endianId
	mark the endian-ness of the pickle

Detailed Description

handles pickling (serializing) molecules

Definition at line 68 of file MolPickler.h.

Member Enumeration Documentation

Tags

enum RDKit::MolPickler::Tags

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
ATOM_DUMMYLABEL
BEGIN_ATOM_MONOMER
ATOM_PDB_RESIDUE_SERIALNUMBER
ATOM_PDB_RESIDUE_ALTLOC
ATOM_PDB_RESIDUE_RESIDUENAME
ATOM_PDB_RESIDUE_CHAINID
ATOM_PDB_RESIDUE_INSERTIONCODE
ATOM_PDB_RESIDUE_OCCUPANCY
ATOM_PDB_RESIDUE_TEMPFACTOR
ATOM_PDB_RESIDUE_ISHETEROATOM
ATOM_PDB_RESIDUE_SECONDARYSTRUCTURE
ATOM_PDB_RESIDUE_RESIDUENUMBER
ATOM_PDB_RESIDUE_SEGMENTNUMBER
END_ATOM_MONOMER
BEGINATOMPROPS
BEGINBONDPROPS
BEGINQUERYATOMDATA
BEGINSGROUP
BEGINSTEREOGROUP
BEGINCONFPROPS
BEGINCONFS_DOUBLE
QUERY_TYPELABEL
BEGINSYMMSSSR
BEGINFASTFIND
BEGINFINDOTHERORUNKNOWN
INVALID_TAG

Definition at line 79 of file MolPickler.h.

Member Function Documentation

addCustomPropHandler()

static void RDKit::MolPickler::addCustomPropHandler ( const CustomPropHandler & handler )

static

getCustomPropHandlers()

static const CustomPropHandlerVec & RDKit::MolPickler::getCustomPropHandlers ( )

static

getDefaultPickleProperties()

static unsigned int RDKit::MolPickler::getDefaultPickleProperties ( )

static

molFromPickle() [1/8]

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

inlinestatic

Definition at line 191 of file MolPickler.h.

molFromPickle() [2/8]

static void RDKit::MolPickler::molFromPickle ( const std::string & pickle, ROMol & mol, unsigned int propertyFlags )

inlinestatic

Definition at line 184 of file MolPickler.h.

molFromPickle() [3/8]

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

inlinestatic

Definition at line 188 of file MolPickler.h.

molFromPickle() [4/8]

static void RDKit::MolPickler::molFromPickle ( const std::string & pickle, ROMol * mol, unsigned int propertyFlags )

static

constructs a molecule from a pickle stored in a string

molFromPickle() [5/8]

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

inlinestatic

Definition at line 205 of file MolPickler.h.

molFromPickle() [6/8]

static void RDKit::MolPickler::molFromPickle ( std::istream & ss, ROMol & mol, unsigned int propertyFlags )

inlinestatic

Definition at line 198 of file MolPickler.h.

molFromPickle() [7/8]

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

inlinestatic

Definition at line 202 of file MolPickler.h.

molFromPickle() [8/8]

static void RDKit::MolPickler::molFromPickle ( std::istream & ss, ROMol * mol, unsigned int propertyFlags )

static

constructs a molecule from a pickle stored in a stream

pickleMol() [1/8]

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

static

pickleMol() [2/8]

static void RDKit::MolPickler::pickleMol ( const ROMol & mol, std::ostream & ss, unsigned int propertyFlags )

inlinestatic

Definition at line 166 of file MolPickler.h.

pickleMol() [3/8]

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

static

pickleMol() [4/8]

static void RDKit::MolPickler::pickleMol ( const ROMol & mol, std::string & res, unsigned int propertyFlags )

inlinestatic

Definition at line 176 of file MolPickler.h.

pickleMol() [5/8]

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

static

pickles a molecule and sends the results to stream ss

pickleMol() [6/8]

static void RDKit::MolPickler::pickleMol ( const ROMol * mol, std::ostream & ss, unsigned int propertyFlags )

static

pickleMol() [7/8]

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

static

pickles a molecule and adds the results to string res

pickleMol() [8/8]

static void RDKit::MolPickler::pickleMol ( const ROMol * mol, std::string & res, unsigned int propertyFlags )

static

setDefaultPickleProperties()

static void RDKit::MolPickler::setDefaultPickleProperties ( unsigned int )

static

Member Data Documentation

endianId

const std::int32_t RDKit::MolPickler::endianId

static

mark the endian-ness of the pickle

Definition at line 73 of file MolPickler.h.

versionMajor

const std::int32_t RDKit::MolPickler::versionMajor

static

mark the pickle major version

Definition at line 70 of file MolPickler.h.

versionMinor

const std::int32_t RDKit::MolPickler::versionMinor

static

mark the pickle minor version

Definition at line 71 of file MolPickler.h.

versionPatch

const std::int32_t RDKit::MolPickler::versionPatch

static

mark the pickle patch version

Definition at line 72 of file MolPickler.h.

---

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

• MolPickler.h