net.sf.ciccgrid.frontend
Class ScrippsTox

java.lang.Object
  net.sf.ciccgrid.frontend.ScrippsTox

public class ScrippsTox
extends java.lang.Object

Author:

rguha

Constructor Summary

ScrippsTox()

Method Summary

java.lang.String[][]

getToxPredictions(java.lang.String[] smiles) Get predictions from a 10-member RF ensemble for toxicity.

Methods inherited from class java.lang.Object

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

Constructor Detail

ScrippsTox

public ScrippsTox()

Method Detail

getToxPredictions

public java.lang.String[][] getToxPredictions(java.lang.String[] smiles)
                                       throws net.sf.ciccgrid.RWebServiceException,
                                              org.rosuda.JRclient.RSrvException,
                                              java.rmi.RemoteException

Get predictions from a 10-member RF ensemble for toxicity.

This method uses a prebuilt model composed of 10 random forest models. The prediction is one of toxic or nontoxic and is based on cytotoxicity data (Jurkat cell line).

The independent variables for this model are 1052 BCI fingerprints

Parameters:

smiles - An array of SMILES strings to predict

Returns:

A 2D array of strings. The first column is the predicted class and the second column is the proportion of votes for this class (amongst the 10 models). This is a real number and should be converted. The final column is the number of bits that the query molecule has in common with the top 10 bits from the ensemble of models.

Throws:

net.sf.ciccgrid.RWebServiceException

org.rosuda.JRclient.RSrvException

java.rmi.RemoteException