com.chemaxon.descriptors.fingerprints.maccs

Class GenerateMaccsFp

java.lang.Object

com.chemaxon.descriptors.fingerprints.maccs.GenerateMaccsFp

All Implemented Interfaces:

Serializable

public final class GenerateMaccsFp
extends Object
implements Serializable

ChemAxon MACCS-166 fingerprint calculation. Please note that this class is not part of ChemAxon public API. Implementation based on contribution https://www.chemaxon.com/forum/ftopic8138.html

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
GenerateMaccsFp() Construct.

Method Summary

Modifier and Type	Method and Description
BitSet	generate(Molecule mol) Provides the BitSet representation of the 166 bit long MACCS fingerprint
int	getLength() Length of the represented descriptor.

Methods inherited from class java.lang.Object

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

Constructor Detail

GenerateMaccsFp

public GenerateMaccsFp()

Construct.

Throws:

LicenseException - when required license (currently LicenseGlobals.MACCS) is not available.

Method Detail

getLength

public int getLength()

Length of the represented descriptor.

Returns:

Max length, 166 for this implementation

generate

public BitSet generate(Molecule mol)

Provides the BitSet representation of the 166 bit long MACCS fingerprint

Parameters:

mol - The input Molecule to generate the fingerprint for

Returns:

The result in BitSet form