net.sf.ciccgrid.pws
Class DBUtil

java.lang.Object
  net.sf.ciccgrid.pws.DBUtil

public class DBUtil
extends java.lang.Object

Author:

rguha

Constructor Summary

DBUtil()

Method Summary

int[]	getMaccsKeysAsArray(java.lang.String smiles) Get a 166 bit MACCS fingerprint as an array of 1's and 0's.
java.lang.String	getMaccsKeysAsString(java.lang.String smiles) Get a 166 bit MACCS fingerprint as a String.

Methods inherited from class java.lang.Object

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

Constructor Detail

DBUtil

public DBUtil()
       throws java.sql.SQLException,
              java.lang.ClassNotFoundException

Throws:

java.sql.SQLException

java.lang.ClassNotFoundException

Method Detail

getMaccsKeysAsString

public java.lang.String getMaccsKeysAsString(java.lang.String smiles)
                                      throws java.sql.SQLException

Get a 166 bit MACCS fingerprint as a String.

Parameters:

smiles - The SMILES to calculate the fingerprint for

Returns:

A string containing the binary representation of the fingerprint

Throws:

java.sql.SQLException

getMaccsKeysAsArray

public int[] getMaccsKeysAsArray(java.lang.String smiles)
                          throws java.sql.SQLException

Get a 166 bit MACCS fingerprint as an array of 1's and 0's.

Parameters:

smiles - The SMILES to calculate the fingerprint for

Returns:

An integer array with the values set to 0 or 1 depending on whether the bit at that position is 0 or 1

Throws:

java.sql.SQLException