org.openscience.cdk.config.fragments

Class EStateFragments

java.lang.Object

org.openscience.cdk.config.fragments.EStateFragments

public class EStateFragments
extends Object

A class representing the 79 E-state atom types in terms of SMARTS. These fragments were originally described in [Hall, L.H. and Kier, L.B. , Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information, Journal of Chemical Information and Computer Science, 1995, 35:1039-1045, doi:10.1021/ci00028a014] and were converted into SMARTS forms by the RDKit project

Author:

Greg Landrum

Source code:

master

Belongs to CDK module:

standard

Keywords:

estate, fragment

Created on:

2008-07-22

Constructor Summary

Constructors

Constructor and Description
EStateFragments()

Method Summary

Methods

Modifier and Type	Method and Description
static String[]	getNames() Get the fragment names.
static String[]	getSmarts() Get the SMARTS patterns.

Methods inherited from class java.lang.Object

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

Constructor Detail

EStateFragments

public EStateFragments()

Method Detail

getNames

public static String[] getNames()

Get the fragment names.

Returns:

a string array of the names

getSmarts

public static String[] getSmarts()

Get the SMARTS patterns.

Returns:

a string array with the SMARTS patterns