RDKit
Open-source cheminformatics and machine learning.
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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
 
 MolStackElem (Bond *bond, int idx)
 construct a bond node
 
 MolStackElem (int idx)
 construct for a ring closure
 
 MolStackElem (const char *chr, int idx)
 construct for a branch opening or closing
 

Public Attributes

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

Detailed Description

these are the actual elements in the molecular stack

Definition at line 52 of file Canon.h.

Constructor & Destructor Documentation

◆ MolStackElem() [1/4]

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

construct an Atom node

Definition at line 55 of file Canon.h.

References RDKit::Canon::MOL_STACK_ATOM.

◆ MolStackElem() [2/4]

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 66 of file Canon.h.

References RDKit::Canon::MOL_STACK_BOND.

◆ MolStackElem() [3/4]

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

construct for a ring closure

Definition at line 72 of file Canon.h.

References RDKit::Canon::MOL_STACK_RING.

◆ MolStackElem() [4/4]

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

construct for a branch opening or closing

Definition at line 77 of file Canon.h.

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

Member Data Documentation

◆ number

int RDKit::Canon::MolStackElem::number
Initial value:
=
-1

stores our number (relevant for bonds and ring closures)

Definition at line 92 of file Canon.h.

◆ obj

MolStackUnion RDKit::Canon::MolStackElem::obj

holds our pointer (if appropriate)

Definition at line 91 of file Canon.h.

◆ type

MolStackTypes RDKit::Canon::MolStackElem::type

stores the type of node

Definition at line 90 of file Canon.h.


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