Package org.openscience.cdk.tools.features

Class MoleculeFeaturesTool

java.lang.Object

org.openscience.cdk.tools.features.MoleculeFeaturesTool

public class MoleculeFeaturesTool
extends Object

Utility that helps determine which data features are present.

Author:

egonw

See Also:

• DataFeatures

Constructor Summary

Constructors

Constructor	Description
MoleculeFeaturesTool()

Method Summary

Modifier and Type	Method	Description
static boolean	hasElementSymbols(IAtomContainer molecule)
static boolean	hasFormalCharges(IAtomContainer molecule)
static boolean	hasGraphRepresentation(IAtomContainer molecule)	Checks whether all bonds have exactly two atoms.
static boolean	hasPartialCharges(IAtomContainer molecule)

Methods inherited from class java.lang.Object

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

Constructor Details

MoleculeFeaturesTool

public MoleculeFeaturesTool()

Method Details

hasPartialCharges

public static boolean hasPartialCharges(IAtomContainer molecule)

hasFormalCharges

public static boolean hasFormalCharges(IAtomContainer molecule)

hasElementSymbols

public static boolean hasElementSymbols(IAtomContainer molecule)

hasGraphRepresentation

public static boolean hasGraphRepresentation(IAtomContainer molecule)

Checks whether all bonds have exactly two atoms.