nuri::MoleculeSanitizer Class Reference

#include <nuri/core/molecule.h>

Public Member Functions
	MoleculeSanitizer (Molecule &molecule)
	Construct a new MoleculeSanitizer object.
	MoleculeSanitizer (MoleculeSanitizer &&) noexcept=default
	~MoleculeSanitizer () noexcept=default
	MoleculeSanitizer ()=delete
	MoleculeSanitizer (const MoleculeSanitizer &)=delete
MoleculeSanitizer &	operator= (const MoleculeSanitizer &)=delete
MoleculeSanitizer &	operator= (MoleculeSanitizer &&) noexcept=delete
ABSL_MUST_USE_RESULT bool	sanitize_conjugated ()
	Sanitize conjugated bonds.
ABSL_MUST_USE_RESULT bool	sanitize_aromaticity ()
	Sanitize aromaticity.
ABSL_MUST_USE_RESULT bool	sanitize_hybridization ()
	Sanitize hybridization.
ABSL_MUST_USE_RESULT bool	sanitize_valence ()
	Sanitize valences.
ABSL_MUST_USE_RESULT bool	sanitize_all ()
	Sanitize all.
Molecule &	mol () noexcept
const Molecule &	mol () const noexcept

Constructor & Destructor Documentation

MoleculeSanitizer() [1/4]

nuri::MoleculeSanitizer::MoleculeSanitizer ( Molecule & molecule )

explicit

Construct a new MoleculeSanitizer object.

Parameters

molecule

The molecule to sanitize.

MoleculeSanitizer() [2/4]

nuri::MoleculeSanitizer::MoleculeSanitizer ( MoleculeSanitizer && )

defaultnoexcept

~MoleculeSanitizer()

nuri::MoleculeSanitizer::~MoleculeSanitizer ( )

defaultnoexcept

MoleculeSanitizer() [3/4]

nuri::MoleculeSanitizer::MoleculeSanitizer ( )

delete

MoleculeSanitizer() [4/4]

nuri::MoleculeSanitizer::MoleculeSanitizer ( const MoleculeSanitizer & )

delete

Member Function Documentation

mol() [1/2]

const Molecule & nuri::MoleculeSanitizer::mol ( ) const

inlinenoexcept

mol() [2/2]

Molecule & nuri::MoleculeSanitizer::mol ( )

inlinenoexcept

operator=() [1/2]

MoleculeSanitizer & nuri::MoleculeSanitizer::operator= ( const MoleculeSanitizer & )

delete

operator=() [2/2]

MoleculeSanitizer & nuri::MoleculeSanitizer::operator= ( MoleculeSanitizer && )

deletenoexcept

sanitize_all()

ABSL_MUST_USE_RESULT bool nuri::MoleculeSanitizer::sanitize_all ( )

inline

Sanitize all.

This is a shortcut for calling all of the above methods in the following order:

• sanitize_conjugated()
• sanitize_aromaticity()
• sanitize_hybridization()
• sanitize_valence()

The method will return on the first failure.

Returns

Whether the molecule was successfully sanitized.

sanitize_aromaticity()

ABSL_MUST_USE_RESULT bool nuri::MoleculeSanitizer::sanitize_aromaticity

(

)

Sanitize aromaticity.

Precondition

Requires conjugated bonds to be sanitized. Do it manually, or call sanitize_conjugated() first.

Returns

Whether the molecule was successfully sanitized.

sanitize_conjugated()

ABSL_MUST_USE_RESULT bool nuri::MoleculeSanitizer::sanitize_conjugated

(

)

Sanitize conjugated bonds.

Returns

Whether the molecule was successfully sanitized.

sanitize_hybridization()

ABSL_MUST_USE_RESULT bool nuri::MoleculeSanitizer::sanitize_hybridization

(

)

Sanitize hybridization.

Precondition

Requires conjugated bonds to be sanitized. Do it manually, or call sanitize_conjugated() first.

Returns

Whether the molecule was successfully sanitized.

sanitize_valence()

ABSL_MUST_USE_RESULT bool nuri::MoleculeSanitizer::sanitize_valence

(

)

Sanitize valences.

Precondition

Requires conjugated bonds to be sanitized. Do it manually, or call sanitize_conjugated() first.

Returns

Whether the molecule was successfully sanitized.

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

• include/nuri/core/molecule.h