#include <Validate.h>

Inheritance diagram for RDKit::MolStandardize::Layout2DValidation:

Public Member Functions
	Layout2DValidation (double clashLimit=0.15, double bondLengthLimit=25., bool allowLongBondsInRings=true, bool allowAtomBondClashExemption=true, double minMedianBondLength=1e-3)

std::vector< ValidationErrorInfo >	validate (const ROMol &mol, bool reportAllFailures) const override

std::shared_ptr< ValidationMethod >	copy () const override

Public Member Functions inherited from RDKit::MolStandardize::ValidationMethod
	ValidationMethod ()=default

virtual	~ValidationMethod ()=default

Static Public Member Functions
static double	squaredMedianBondLength (const ROMol &mol, const Conformer &conf)

Public Attributes
double	clashLimit

double	bondLengthLimit

bool	allowLongBondsInRings

bool	allowAtomBondClashExemption

double	minMedianBondLength

Detailed Description

The Layout2DValidation class reports an error if any atoms are too close to any other atoms or bonds, and in case any bonds are too long.

Definition at line 270 of file Validate.h.

Constructor & Destructor Documentation

◆ Layout2DValidation()

RDKit::MolStandardize::Layout2DValidation::Layout2DValidation	(	double	clashLimit = `0.15`,
		double	bondLengthLimit = `25.`,
		bool	allowLongBondsInRings = `true`,
		bool	allowAtomBondClashExemption = `true`,
		double	minMedianBondLength = `1e-3`
	)

inline

Definition at line 272 of file Validate.h.

Member Function Documentation

◆ copy()

std::shared_ptr< ValidationMethod > RDKit::MolStandardize::Layout2DValidation::copy ( ) const

inlineoverridevirtual

Implements RDKit::MolStandardize::ValidationMethod.

Definition at line 283 of file Validate.h.

◆ squaredMedianBondLength()

static double RDKit::MolStandardize::Layout2DValidation::squaredMedianBondLength	(	const ROMol &	mol,
		const Conformer &	conf
	)

static

◆ validate()

std::vector< ValidationErrorInfo > RDKit::MolStandardize::Layout2DValidation::validate	(	const ROMol &	mol,
		bool	reportAllFailures
	)		const

overridevirtual

Implements RDKit::MolStandardize::ValidationMethod.

Member Data Documentation

◆ allowAtomBondClashExemption

bool RDKit::MolStandardize::Layout2DValidation::allowAtomBondClashExemption

Definition at line 293 of file Validate.h.

◆ allowLongBondsInRings

bool RDKit::MolStandardize::Layout2DValidation::allowLongBondsInRings

Definition at line 292 of file Validate.h.

◆ bondLengthLimit

double RDKit::MolStandardize::Layout2DValidation::bondLengthLimit

Definition at line 291 of file Validate.h.

◆ clashLimit

double RDKit::MolStandardize::Layout2DValidation::clashLimit

Definition at line 290 of file Validate.h.

◆ minMedianBondLength

double RDKit::MolStandardize::Layout2DValidation::minMedianBondLength

Definition at line 294 of file Validate.h.

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

Validate.h

Public Member Functions

Static Public Member Functions

Public Attributes