RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
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 110 of file MarvinDefs.h.

Constructor & Destructor Documentation

◆ MarvinAtom() [1/2]

RDKit::MarvinAtom::MarvinAtom ( )

◆ MarvinAtom() [2/2]

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

Member Function Documentation

◆ isElement()

bool RDKit::MarvinAtom::isElement ( ) const

◆ operator==() [1/2]

bool RDKit::MarvinAtom::operator== ( const MarvinAtom &  rhs) const

◆ operator==() [2/2]

bool RDKit::MarvinAtom::operator== ( const MarvinAtom *  rhs) const

◆ 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 113 of file MarvinDefs.h.

◆ formalCharge

int RDKit::MarvinAtom::formalCharge

Definition at line 120 of file MarvinDefs.h.

◆ hydrogenCount

int RDKit::MarvinAtom::hydrogenCount

Definition at line 124 of file MarvinDefs.h.

◆ id

std::string RDKit::MarvinAtom::id

Definition at line 112 of file MarvinDefs.h.

◆ isotope

int RDKit::MarvinAtom::isotope

Definition at line 122 of file MarvinDefs.h.

◆ mrvAlias

std::string RDKit::MarvinAtom::mrvAlias

Definition at line 125 of file MarvinDefs.h.

◆ mrvMap

int RDKit::MarvinAtom::mrvMap

Definition at line 127 of file MarvinDefs.h.

◆ mrvStereoGroup

std::string RDKit::MarvinAtom::mrvStereoGroup

Definition at line 126 of file MarvinDefs.h.

◆ mrvValence

int RDKit::MarvinAtom::mrvValence

Definition at line 123 of file MarvinDefs.h.

◆ radical

std::string RDKit::MarvinAtom::radical

Definition at line 121 of file MarvinDefs.h.

◆ rgroupRef

int RDKit::MarvinAtom::rgroupRef

Definition at line 132 of file MarvinDefs.h.

◆ sgroupAttachmentPoint

std::string RDKit::MarvinAtom::sgroupAttachmentPoint

Definition at line 131 of file MarvinDefs.h.

◆ sgroupRef

std::string RDKit::MarvinAtom::sgroupRef

Definition at line 128 of file MarvinDefs.h.

◆ sGroupRefIsSuperatom

bool RDKit::MarvinAtom::sGroupRefIsSuperatom

Definition at line 129 of file MarvinDefs.h.

◆ x2

double RDKit::MarvinAtom::x2

Definition at line 114 of file MarvinDefs.h.

◆ x3

double RDKit::MarvinAtom::x3

Definition at line 116 of file MarvinDefs.h.

◆ y2

double RDKit::MarvinAtom::y2

Definition at line 115 of file MarvinDefs.h.

◆ y3

double RDKit::MarvinAtom::y3

Definition at line 117 of file MarvinDefs.h.

◆ z3

double RDKit::MarvinAtom::z3

Definition at line 118 of file MarvinDefs.h.

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