de.bioforscher.singa.structure.model.molecules

Class MoleculeGraphs

java.lang.Object

de.bioforscher.singa.structure.model.molecules.MoleculeGraphs

public class MoleculeGraphs
extends Object

Author:

cl

Field Summary

Fields

Modifier and Type	Field and Description
static Rectangle	defaultBoundingBox

Constructor Summary

Constructors

Constructor and Description
MoleculeGraphs()

Method Summary

Modifier and Type	Method and Description
static int	countAtomsOfElement(MoleculeGraph graph, Element element)
static MoleculeGraph	createMoleculeGraphFromStructure(OakLeafSubstructure<?> leafSubstructure)
static List<LinkedList<MoleculeAtom>>	findMultiPathOfElements(MoleculeGraph graph, LinkedList<Set<Element>> path)
static List<LinkedList<MoleculeAtom>>	findPathOfElements(MoleculeGraph graph, LinkedList<Element> path)
static Predicate<MoleculeAtom>	isElement(Element element)
static Predicate<MoleculeAtom>	isOneOfElements(Set<Element> elements)
static void	replaceAromaticsWithDoubleBonds(MoleculeGraph graph)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

defaultBoundingBox

public static Rectangle defaultBoundingBox

Constructor Detail

MoleculeGraphs

public MoleculeGraphs()

Method Detail

createMoleculeGraphFromStructure

public static MoleculeGraph createMoleculeGraphFromStructure(OakLeafSubstructure<?> leafSubstructure)

countAtomsOfElement

public static int countAtomsOfElement(MoleculeGraph graph,
                                      Element element)

findPathOfElements

public static List<LinkedList<MoleculeAtom>> findPathOfElements(MoleculeGraph graph,
                                                                LinkedList<Element> path)

findMultiPathOfElements

public static List<LinkedList<MoleculeAtom>> findMultiPathOfElements(MoleculeGraph graph,
                                                                     LinkedList<Set<Element>> path)

replaceAromaticsWithDoubleBonds

public static void replaceAromaticsWithDoubleBonds(MoleculeGraph graph)

isElement

public static Predicate<MoleculeAtom> isElement(Element element)

isOneOfElements

public static Predicate<MoleculeAtom> isOneOfElements(Set<Element> elements)