Class ChemFileManipulator

java.lang.Object
org.openscience.cdk.tools.manipulator.ChemFileManipulator

public class ChemFileManipulator extends Object
Class with convenience methods that provide methods from methods from ChemObjects within the ChemFile.
See Also:
Source code:
main
Belongs to CDK module:
standard
  • Constructor Details

    • ChemFileManipulator

      public ChemFileManipulator()
  • Method Details

    • getAtomCount

      public static int getAtomCount(IChemFile file)
      Get the total number of atoms inside an IChemFile.
      Parameters:
      file - The IChemFile object.
      Returns:
      The number of Atom object inside.
    • getBondCount

      public static int getBondCount(IChemFile file)
      Get the total number of bonds inside an IChemFile.
      Parameters:
      file - The IChemFile object.
      Returns:
      The number of Bond object inside.
    • getAllChemObjects

      public static List<IChemObject> getAllChemObjects(IChemFile file)
      Returns a List of all IChemObject inside a ChemFile.
      Returns:
      A list of all ChemObjects
    • getAllIDs

      public static List<String> getAllIDs(IChemFile file)
    • getAllAtomContainers

      public static List<IAtomContainer> getAllAtomContainers(IChemFile file)
      Returns all the AtomContainer's of a ChemFile.
    • getAllChemModels

      public static List<IChemModel> getAllChemModels(IChemFile file)
      Get a list of all ChemModels inside an IChemFile.
      Parameters:
      file - The IChemFile object.
      Returns:
      The List of IChemModel objects inside.
    • getAllReactions

      public static List<IReaction> getAllReactions(IChemFile file)
      Get a list of all IReaction inside an IChemFile.
      Parameters:
      file - The IChemFile object.
      Returns:
      The List of IReaction objects inside.