com.chemaxon.descriptors.fingerprints.maccs

Class GsSearch

java.lang.Object

com.chemaxon.descriptors.fingerprints.maccs.GsSearch

All Implemented Interfaces:

Serializable

Direct Known Subclasses:

GSearch

public class GsSearch
extends Object
implements Serializable

Gabor's Simple Search. Originated from the shape of the search routine provided by Roger Sayle, NextMove Software Ltd. (September 2011) for the MACCS fingerprint, see https://www.chemaxon.com/forum/ftopic8138.html for details and download. The current code replaces the original code of Roger due to efficiency considerations.

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
GsSearch(String sma) This constructor is initialized with the query structure represented as SMARTS string.

Method Summary

Modifier and Type	Method and Description
int	countMatches(Molecule mol) Count the matches for the input molecule,
int	countMatches(Molecule mol, int max) Count the matches for the input molecule, with a limited search
boolean	matches(Molecule mol) This method returns true if the query structure(s) match the target given in the

Methods inherited from class java.lang.Object

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

Constructor Detail

GsSearch

public GsSearch(String sma)

This constructor is initialized with the query structure represented as SMARTS string. There is no explicit restriction, however it was tested and advised only for MACCS fingerprint generation.

Parameters:

sma - the query SMARTS

Method Detail

matches

public boolean matches(Molecule mol)

This method returns true if the query structure(s) match the target given in the

Parameters:

mol - the target molecule

Returns:

true on match

countMatches

public int countMatches(Molecule mol)

Count the matches for the input molecule,

Parameters:

mol - the input molecule

Returns:

the count of the matches

countMatches

public int countMatches(Molecule mol,
                        int max)

Count the matches for the input molecule, with a limited search

Parameters:

mol - the input molecule

max - the limit for the search

Returns:

the count of the matches