RDKit
Open-source cheminformatics and machine learning.
RDKit::Canon::MolStackElem Class Reference

these are the actual elements in the molecular stack More...

#include <Canon.h>

Public Member Functions

 MolStackElem (Atom *at)
 construct an Atom node More...
 
 MolStackElem (Bond *bond, int idx)
 construct a bond node More...
 
 MolStackElem (int idx)
 construct for a ring closure More...
 
 MolStackElem (const char *chr, int idx)
 construct for a branch opening or closing More...
 

Public Attributes

MolStackTypes type
 stores the type of node More...
 
MolStackUnion obj
 holds our pointer (if appropriate) More...
 
int number
 stores our number (relevant for bonds and ring closures) More...
 

Detailed Description

these are the actual elements in the molecular stack

Definition at line 49 of file Canon.h.

Constructor & Destructor Documentation

RDKit::Canon::MolStackElem::MolStackElem ( Atom at)
inlineexplicit

construct an Atom node

Definition at line 52 of file Canon.h.

References RDKit::Canon::MolStackUnion::atom, RDKit::Canon::MOL_STACK_ATOM, obj, and type.

RDKit::Canon::MolStackElem::MolStackElem ( Bond bond,
int  idx 
)
inlineexplicit

construct a bond node

Parameters
bondpointer to the Bond being added
idxindex of the Atom traversed before this Bond (beginAtom in the canonical traversal order)

Definition at line 63 of file Canon.h.

References RDKit::Canon::MolStackUnion::bond, RDKit::Canon::MOL_STACK_BOND, number, obj, and type.

RDKit::Canon::MolStackElem::MolStackElem ( int  idx)
inlineexplicit

construct for a ring closure

Definition at line 69 of file Canon.h.

References RDKit::Canon::MOL_STACK_RING, number, and type.

RDKit::Canon::MolStackElem::MolStackElem ( const char *  chr,
int  idx 
)
inlineexplicit

construct for a branch opening or closing

Definition at line 74 of file Canon.h.

References RDKit::Canon::MOL_STACK_BRANCH_CLOSE, RDKit::Canon::MOL_STACK_BRANCH_OPEN, number, and type.

Member Data Documentation

int RDKit::Canon::MolStackElem::number

stores our number (relevant for bonds and ring closures)

Definition at line 89 of file Canon.h.

Referenced by MolStackElem().

MolStackUnion RDKit::Canon::MolStackElem::obj

holds our pointer (if appropriate)

Definition at line 88 of file Canon.h.

Referenced by MolStackElem().

MolStackTypes RDKit::Canon::MolStackElem::type

stores the type of node

Definition at line 87 of file Canon.h.

Referenced by MolStackElem().


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