Class StructureCheckerUtility

java.lang.Object
chemaxon.checkers.StructureCheckerUtility

@PublicAPI public class StructureCheckerUtility extends Object
Utility to handle core features
Since:
5.12
  • Constructor Details

    • StructureCheckerUtility

      public StructureCheckerUtility()
  • Method Details

    • isRealAtom

      public static boolean isRealAtom(MolAtom atom)
      Gets whether the provided atom represents an atom (and not something that should not be an atom)
      Parameters:
      atom - the provided atom
      Returns:
      true if not multi-center atom, lone pair or R-group-attachment
    • isSpecialAtom

      public static boolean isSpecialAtom(MolAtom atom)
      Gets whether the provided atom is special
      Parameters:
      atom - the atom to be checked
      Returns:
      whether the provided atom is special (true if S-group atom, multicenter, R-atom, R-group-attachment, Any atom or Star Atom)
    • getComponents

      public static List<Molecule> getComponents(Molecule molecule)
      A recursive algorithm collecting all components (reactants, agents and products of reaction molecules, R-group definitions of Rg-Molecules) of the molecule.
      Parameters:
      molecule - the target molecule
      Returns:
      the resulted list of components