chemaxon.reaction

Class AtomIdentifier

java.lang.Object

chemaxon.reaction.AtomIdentifier

All Implemented Interfaces:

java.lang.Comparable<AtomIdentifier>

@PublicAPI
public class AtomIdentifier
extends java.lang.Object
implements java.lang.Comparable<AtomIdentifier>

The identifier of an atom in the input of the reaction.
The input atom is contained by an array of molecules (reactants, or products in case of reverse mode) that are the input molecules of the reaction. In this array the AtomIdentifier defines an atom by the:

• Index of the molecule, can be acquired by getMoleculeIndex(). The value must be non-negative for non-orphan atoms.
• Index of the atom in the molecule, can be acquired by getAtomIndex(). The value must be non-negative for non-orphan atoms, but can be negative for implicit hydrogens that are explicitized during the reaction. This can be checked using the method isExplicitizedHydrogen(). In this case the value of the index is the negative value of the index of the atom that is attached to this hydrogen. If the index of the attached atom is 0, the atom index of the identifier is Integer.MIN_VALUE

The MolAtom representation of the atom can be acquired using the method getAtom(Molecule[]) providing the output molecule array of the reaction.
The identifier may represent atom, that does not exist on the input side of the reaction (e.g.: atoms added while processing the reaction). This can be checked using the method isOrphanAtom(). If this is true, the AtomIdentifier exists only to provide the mapping for the reaction schema, and the result of getAtom(Molecule[]) will always be null.
On the other hand the identifier may represent atom that does not exist on the output side of the reaction. (e.g.: atoms removed while processing the reaction). This can be checked using the method isVirginAtom(Molecule[]). In this case the output molecule array of the reaction must be provided.
The AtomIdentifier can store the mapping of the atom for the reaction schema. This can be acquired by using the method getReactionSchemaMap().
NOTE: The value of the reaction schema map is valid only for positive values.
NOTE: If a reaction schema contains explicit H, and matches an implicit H on the input, the H atom will be added to the input molecule, however as the H atom is added during the reaction, it will be still counted as an orphan atom.

Since:

5.11

Version:

5.12

Author:

Imre Barna

Constructor Summary

Constructors

Constructor and Description
AtomIdentifier(int moleculeIndex, int atomIndex) Initializes an atom identifier based on the input molecules of the reaction.
AtomIdentifier(int moleculeIndex, int atomIndex, int reactionSchemaMap) Initializes an atom identifier based on the input molecules of the reaction.

Method Summary

Modifier and Type	Method and Description
int	compareTo(AtomIdentifier other)
boolean	equals(java.lang.Object obj)
MolAtom	getAtom(Molecule[] outputMolecules) Gets the MolAtom representation of the identified atom based on the provided output molecules of the reaction
int	getAtomIndex() Gets the index of the atom in the molecule
int	getMoleculeIndex() Gets the index of the molecule - in the input molecules of the reaction - containing the atom
int	getReactionSchemaMap() Gets the mapping of the target atom in the reaction schema
int	hashCode()
boolean	isExplicitizedHydrogen() Gets whether the identifier represents an explicit H atom, that was implicit H atom in the input molecule, and was explicitized during the reaction, because it matched an explicit H atom in the reaction schema.
boolean	isOrphanAtom() Gets whether the identifier represents an orphan atom.
boolean	isVirginAtom(Molecule[] outputMolecules) Gets whether the identifier represents a virgin atom.
void	setReactionSchemaMap(int mapIndex) Sets the map of the identified atom (the mapping in the reaction schema)
java.lang.String	toString()

Methods inherited from class java.lang.Object

clone, finalize, getClass, notify, notifyAll, wait, wait, wait

Constructor Detail

AtomIdentifier

public AtomIdentifier(int moleculeIndex,
                      int atomIndex)

Initializes an atom identifier based on the input molecules of the reaction.

Parameters:

moleculeIndex - the index of the molecule containing the atom in the input molecules of the reaction. The value must be non-negative for non-orphan atoms.

atomIndex - the index of the atom in the molecule. The value must be non-negative for non-orphan atoms, but can be negative for implicit hydrogens that are explicitized during the reaction. In this case The value of the index must be the negative index atom that is attached to this hydrogen. If the index of the attached atom is 0, the atom index of the identifier must be Integer.MIN_VALUE

AtomIdentifier

public AtomIdentifier(int moleculeIndex,
                      int atomIndex,
                      int reactionSchemaMap)

Initializes an atom identifier based on the input molecules of the reaction.

Parameters:

moleculeIndex - the index of the molecule containing the atom in the input molecules of the reaction. The value must be non-negative for non-orphan atoms.

atomIndex - the index of the atom in the molecule. The value must be non-negative for non-orphan atoms, but can be negative for implicit hydrogens that are explicitized during the reaction. In this case The value of the index must be the negative index atom that is attached to this hydrogen. If the index of the attached atom is 0, the atom index of the identifier must be Integer.MIN_VALUE

reactionSchemaMap - the mapping in the reaction schema

Method Detail

setReactionSchemaMap

public void setReactionSchemaMap(int mapIndex)

Sets the map of the identified atom (the mapping in the reaction schema)

Parameters:

mapIndex - the mapping in the reaction schema

getMoleculeIndex

public int getMoleculeIndex()

Gets the index of the molecule - in the input molecules of the reaction - containing the atom

Returns:

the index of the molecule - in the input molecules of the reaction - containing the atom

getAtomIndex

public int getAtomIndex()

Gets the index of the atom in the molecule

Returns:

the index of the atom in the molecule

getReactionSchemaMap

public int getReactionSchemaMap()

Gets the mapping of the target atom in the reaction schema

Returns:

the mapping the target atom in the reaction schema

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object

hashCode

public int hashCode()

Overrides:

hashCode in class java.lang.Object

equals

public boolean equals(java.lang.Object obj)

Overrides:

equals in class java.lang.Object

getAtom

public MolAtom getAtom(Molecule[] outputMolecules)

Gets the MolAtom representation of the identified atom based on the provided output molecules of the reaction

Parameters:

outputMolecules - the output molecules of the reaction

Returns:

the MolAtom representation of the target

compareTo

public int compareTo(AtomIdentifier other)

Specified by:

compareTo in interface java.lang.Comparable<AtomIdentifier>

isOrphanAtom

public boolean isOrphanAtom()

Gets whether the identifier represents an orphan atom. (Atom that exists only on the output side of the reaction)

Returns:

whether the identifier represents an orphan atom. (Atom that exists only on the output side of the reaction)

isVirginAtom

public boolean isVirginAtom(Molecule[] outputMolecules)

Gets whether the identifier represents a virgin atom. (Atom that exists only on the input side of the reaction)

Parameters:

outputMolecules - the output molecules of the reaction

Returns:

whether the identifier represents a virgin atom. (Atom that exists only on the input side of the reaction)

isExplicitizedHydrogen

public boolean isExplicitizedHydrogen()

Gets whether the identifier represents an explicit H atom, that was implicit H atom in the input molecule, and was explicitized during the reaction, because it matched an explicit H atom in the reaction schema.

Returns:

whether the identifier represents an explicitized H atom