Molecule

Source (.js)Source (.d.ts)

Introduction

vtkMolecule holds the chemical JSON description of a molecule: its atoms, bonds and associated properties.

Methods

extend

Method used to decorate a given object (publicAPI+model) with vtkMolecule characteristics.

Argument	Type	Required	Description
publicAPI		Yes	object on which methods will be bounds (public)
model		Yes	object on which data structure will be bounds (protected)
initialValues	IMoleculeInitialValues	No	(default: {})

getAtoms

getBonds

getFormula

getInchi

getName

getProperties

newInstance

Method used to create a new instance of vtkMolecule.

Argument	Type	Required	Description
initialValues	IMoleculeInitialValues	No	for pre-setting some of its content

setAtoms

Argument	Type	Required	Description
atoms	MoleculeAtoms	Yes

setBonds

Argument	Type	Required	Description
bonds	MoleculeBonds	Yes

setFormula

Argument	Type	Required	Description
formula	String	Yes

setInchi

Argument	Type	Required	Description
inchi	String	Yes

setName

Argument	Type	Required	Description
name	String	Yes

setProperties

Argument	Type	Required	Description
properties		Yes