org.openscience.cdk.fingerprint

Class StandardSubstructureSets

java.lang.Object

org.openscience.cdk.fingerprint.StandardSubstructureSets

public class StandardSubstructureSets
extends Object

Default sets of atom containers aimed for use with the substructure.

Author:

egonw

Source code:

master

Belongs to CDK module:

fingerprint

Constructor Summary

Constructors

Constructor and Description
StandardSubstructureSets()

Method Summary

Modifier and Type	Method and Description
static String[]	getCountableMACCSSMARTS() Subset of the MACCS fingerprint definitions.
static String[]	getFunctionalGroupSMARTS() The functional groups.

Methods inherited from class java.lang.Object

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

Constructor Detail

StandardSubstructureSets

public StandardSubstructureSets()

Method Detail

getFunctionalGroupSMARTS

public static String[] getFunctionalGroupSMARTS()
                                         throws Exception

The functional groups.

Returns:

A set of the functional groups.

Throws:

Exception - if there is an error parsing SMILES for the functional groups

getCountableMACCSSMARTS

public static String[] getCountableMACCSSMARTS()
                                        throws Exception

Subset of the MACCS fingerprint definitions. The subset encompasses the pattern that are countable:

• Patterns have obvious counting nature, e.g., 6-Ring, C=O, etc.
• Patterns like "Is there at least 1 of this and that?", "Are there at least 2 ..." etc. are merged
• Patterns clearly corresponding to binary properties, e.g., actinide group ([Ac,Th,Pa,...]), isotope, etc., have been removed.

Returns:

Countable subset of the MACCS fingerprint definition

Throws:

Exception - if there is an error parsing SMILES patterns