org.openscience.cdk.hash

Enum BasicAtomEncoder

java.lang.Object

java.lang.Enum<BasicAtomEncoder>

org.openscience.cdk.hash.BasicAtomEncoder

All Implemented Interfaces:

Serializable, Comparable<BasicAtomEncoder>, AtomEncoder

public enum BasicAtomEncoder
extends Enum<BasicAtomEncoder>
implements AtomEncoder

Enumeration of atom encoders for seeding atomic hash codes. Generally these encoders return the direct value or a prime number if that value is null. These encoders are considered basic as the values generated are all in the same range. Better encoding can be achieved by assigning discrete values a section of the prime number table. However, In practice using a pseudorandom number generator to distribute the encoded values provides a good distribution.

Author:

John May

See Also:

ConjugatedAtomEncoder, Prime numbers archive

Source code:

master

Belongs to CDK module:

hash

Enum Constant Summary

Enum Constants

Enum Constant and Description
ATOMIC_NUMBER Encode the atomic number of an atom.
BOND_ORDER_SUM Encode the explicit bond order sum of an atom.
FORMAL_CHARGE Encode the formal charge of an atom, allowing distinction of different protonation states.
FREE_RADICALS Encode the orbital hybridization of an atom.
MASS_NUMBER Encode the mass number of an atom, allowing distinction of isotopes.
N_CONNECTED_ATOMS Encode the number of explicitly connected atoms (degree).
ORBITAL_HYBRIDIZATION Encode the orbital hybridization of an atom.

Method Summary

Methods

Modifier and Type	Method and Description
static BasicAtomEncoder	valueOf(String name) Returns the enum constant of this type with the specified name.
static BasicAtomEncoder[]	values() Returns an array containing the constants of this enum type, in the order they are declared.

Methods inherited from class java.lang.Enum

clone, compareTo, equals, finalize, getDeclaringClass, hashCode, name, ordinal, toString, valueOf

Methods inherited from class java.lang.Object

getClass, notify, notifyAll, wait, wait, wait

Methods inherited from interface org.openscience.cdk.hash.AtomEncoder

encode

Enum Constant Detail

ATOMIC_NUMBER

public static final BasicAtomEncoder ATOMIC_NUMBER

Encode the atomic number of an atom.

See Also:

IElement.getAtomicNumber()

MASS_NUMBER

public static final BasicAtomEncoder MASS_NUMBER

Encode the mass number of an atom, allowing distinction of isotopes.

See Also:

IIsotope.getMassNumber()

FORMAL_CHARGE

public static final BasicAtomEncoder FORMAL_CHARGE

Encode the formal charge of an atom, allowing distinction of different protonation states.

See Also:

IAtomType.getFormalCharge()

N_CONNECTED_ATOMS

public static final BasicAtomEncoder N_CONNECTED_ATOMS

Encode the number of explicitly connected atoms (degree).

See Also:

IAtomContainer.getConnectedAtomsCount(IAtom)

BOND_ORDER_SUM

public static final BasicAtomEncoder BOND_ORDER_SUM

Encode the explicit bond order sum of an atom.

See Also:

IAtomContainer.getBondOrderSum(IAtom)

ORBITAL_HYBRIDIZATION

public static final BasicAtomEncoder ORBITAL_HYBRIDIZATION

Encode the orbital hybridization of an atom.

See Also:

IAtomType.getHybridization()

FREE_RADICALS

public static final BasicAtomEncoder FREE_RADICALS

Encode the orbital hybridization of an atom.

See Also:

IAtomContainer.getConnectedSingleElectronsCount(IAtom)

Method Detail

values

public static BasicAtomEncoder[] values()

Returns an array containing the constants of this enum type, in the order they are declared. This method may be used to iterate over the constants as follows:

for (BasicAtomEncoder c : BasicAtomEncoder.values())
    System.out.println(c);

Returns:

an array containing the constants of this enum type, in the order they are declared

valueOf

public static BasicAtomEncoder valueOf(String name)

Returns the enum constant of this type with the specified name. The string must match exactly an identifier used to declare an enum constant in this type. (Extraneous whitespace characters are not permitted.)

Parameters:

name - the name of the enum constant to be returned.

Returns:

the enum constant with the specified name

Throws:

IllegalArgumentException - if this enum type has no constant with the specified name

NullPointerException - if the argument is null