chemaxon.checkers

Class StructureCheckerUtility

java.lang.Object

chemaxon.checkers.StructureCheckerUtility

public class StructureCheckerUtility
extends Object

Utility to handle core features

Since:

5.12

Author:

Imre Barna

Constructor Summary

Constructors

Constructor and Description
StructureCheckerUtility()

Method Summary

Methods

Modifier and Type	Method and Description
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.
static boolean	isRealAtom(MolAtom atom) Gets whether the provided atom represents an atom (and not something that should not be an atom)
static boolean	isSpecialAtom(MolAtom atom) Gets whether the provided atom is special

Methods inherited from class java.lang.Object

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

Constructor Detail

StructureCheckerUtility

public StructureCheckerUtility()

Method Detail

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