ggl::chem::SMILESwriter::NodeData Class Reference

#include <SMILESwriter.hh>

Public Member Functions
int	getInvariant () const
	NodeData ()
	default construction More...
	NodeData (const std::string &atomLabel, const bool allowWildcard)

Data Fields
MoleculeUtil::OneByte	atomicNumber
MoleculeUtil::OneByte	charge
MoleculeUtil::OneByte	connect
MoleculeUtil::OneByte	isAromatic
MoleculeUtil::OneByte	nonhydro
MoleculeUtil::OneByte	protons
MoleculeUtil::OneByte	sign
MoleculeUtil::OneByte	valence

Detailed Description

Container that holds all data necessary to calculate the invariant of a molecule atom node.

Definition at line 68 of file SMILESwriter.hh.

Constructor & Destructor Documentation

ggl::chem::SMILESwriter::NodeData::NodeData ( )

inline

Definition at line 79 of file SMILESwriter.hh.

ggl::chem::SMILESwriter::NodeData::NodeData	(	const std::string &	atomLabel,
		const bool	allowWildcard
	)

construction from atom label

Parameters

atomLabel	the atom label that defines the initial data
allowWildcard	whether or not a wildcard is an allowed atom label

Exceptions

std::runtime_error

if no atom data can be accessed for the atom label

Member Function Documentation

int ggl::chem::SMILESwriter::NodeData::getInvariant ( ) const

inline

calculates the node invariant based on the current data

Returns

the invariant of this molecule atom

Definition at line 94 of file SMILESwriter.hh.

Field Documentation

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::atomicNumber

Definition at line 71 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::charge

Definition at line 75 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::connect

Definition at line 72 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::isAromatic

Definition at line 77 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::nonhydro

Definition at line 73 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::protons

Definition at line 76 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::sign

Definition at line 74 of file SMILESwriter.hh.

MoleculeUtil::OneByte ggl::chem::SMILESwriter::NodeData::valence

Definition at line 70 of file SMILESwriter.hh.

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

• src/ggl/chem/SMILESwriter.hh