RDKit::MarvinAtom Class Reference

#include <MarvinDefs.h>

Public Member Functions
	MarvinAtom ()
	MarvinAtom (const MarvinAtom &atomToCopy, std::string newId)
bool	operator== (const MarvinAtom &rhs) const
bool	operator== (const MarvinAtom *rhs) const
bool	isElement () const
std::string	toString () const
ptree	toPtree (unsigned int coordinatePrecision=6) const

Public Attributes
std::string	id
std::string	elementType
double	x2
double	y2
double	x3
double	y3
double	z3
int	formalCharge
std::string	radical
int	isotope
int	mrvValence
int	hydrogenCount
std::string	mrvAlias
std::string	mrvStereoGroup
int	mrvMap
std::string	sgroupRef
bool	sGroupRefIsSuperatom
std::string	sgroupAttachmentPoint
int	rgroupRef

Detailed Description

Definition at line 111 of file MarvinDefs.h.

Constructor & Destructor Documentation

MarvinAtom() [1/2]

RDKit::MarvinAtom::MarvinAtom

(

)

Referenced by MarvinAtom(), operator==(), and operator==().

MarvinAtom() [2/2]

RDKit::MarvinAtom::MarvinAtom	(	const MarvinAtom &	atomToCopy,
		std::string	newId )

References MarvinAtom().

Member Function Documentation

isElement()

bool RDKit::MarvinAtom::isElement

(

)

const

operator==() [1/2]

bool RDKit::MarvinAtom::operator==

(

const MarvinAtom &

rhs

)

const

References MarvinAtom().

operator==() [2/2]

bool RDKit::MarvinAtom::operator==

(

const MarvinAtom *

rhs

)

const

References MarvinAtom().

toPtree()

ptree RDKit::MarvinAtom::toPtree

(

unsigned int

coordinatePrecision = 6

)

const

toString()

std::string RDKit::MarvinAtom::toString

(

)

const

Member Data Documentation

elementType

std::string RDKit::MarvinAtom::elementType

Definition at line 114 of file MarvinDefs.h.

formalCharge

int RDKit::MarvinAtom::formalCharge

Definition at line 121 of file MarvinDefs.h.

hydrogenCount

int RDKit::MarvinAtom::hydrogenCount

Definition at line 125 of file MarvinDefs.h.

id

std::string RDKit::MarvinAtom::id

Definition at line 113 of file MarvinDefs.h.

isotope

int RDKit::MarvinAtom::isotope

Definition at line 123 of file MarvinDefs.h.

mrvAlias

std::string RDKit::MarvinAtom::mrvAlias

Definition at line 126 of file MarvinDefs.h.

mrvMap

int RDKit::MarvinAtom::mrvMap

Definition at line 128 of file MarvinDefs.h.

mrvStereoGroup

std::string RDKit::MarvinAtom::mrvStereoGroup

Definition at line 127 of file MarvinDefs.h.

mrvValence

int RDKit::MarvinAtom::mrvValence

Definition at line 124 of file MarvinDefs.h.

radical

std::string RDKit::MarvinAtom::radical

Definition at line 122 of file MarvinDefs.h.

rgroupRef

int RDKit::MarvinAtom::rgroupRef

Definition at line 133 of file MarvinDefs.h.

sgroupAttachmentPoint

std::string RDKit::MarvinAtom::sgroupAttachmentPoint

Definition at line 132 of file MarvinDefs.h.

sgroupRef

std::string RDKit::MarvinAtom::sgroupRef

Definition at line 129 of file MarvinDefs.h.

sGroupRefIsSuperatom

bool RDKit::MarvinAtom::sGroupRefIsSuperatom

Definition at line 130 of file MarvinDefs.h.

x2

double RDKit::MarvinAtom::x2

Definition at line 115 of file MarvinDefs.h.

x3

double RDKit::MarvinAtom::x3

Definition at line 117 of file MarvinDefs.h.

y2

double RDKit::MarvinAtom::y2

Definition at line 116 of file MarvinDefs.h.

y3

double RDKit::MarvinAtom::y3

Definition at line 118 of file MarvinDefs.h.

z3

double RDKit::MarvinAtom::z3

Definition at line 119 of file MarvinDefs.h.

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

• MarvinDefs.h