net.sf.ciccgrid.pws
Class Derived

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

public class Derived
extends java.lang.Object

Obtain various contributed and derived data.

Author:

rguha

Constructor Summary

Derived()

Method Summary

double	getSlogpByCID(java.lang.String cid) Get the SlogP value for a CID.
java.lang.String[]	getSmilesBySlogp(double slogp) Get the SMILES that have a specific value of SLogP.
java.lang.String[]	getSmilesBySlogpRange(double lower, double upper) Gets the molecules whose SlogP value is within a specified range.
java.lang.String[]	getSmilesBySmref(double smref) Get the SMILES that have a specific value of SMRef.
double	getSmrefByCID(java.lang.String cid) Get the SMRef value for a CID.

Methods inherited from class java.lang.Object

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

Constructor Detail

Derived

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

Throws:

java.sql.SQLException

java.lang.ClassNotFoundException

Method Detail

getSlogpByCID

public double getSlogpByCID(java.lang.String cid)
                     throws java.sql.SQLException

Get the SlogP value for a CID.

Parameters:

cid - The cid

Returns:

The SlogP value if found else -Inf

Throws:

java.sql.SQLException

getSmrefByCID

public double getSmrefByCID(java.lang.String cid)
                     throws java.sql.SQLException

Get the SMRef value for a CID.

Parameters:

cid - The cid

Returns:

The SMRef value if found else -Inf

Throws:

java.sql.SQLException

getSmilesBySlogpRange

public java.lang.String[] getSmilesBySlogpRange(double lower,
                                                double upper)
                                         throws java.sql.SQLException

Gets the molecules whose SlogP value is within a specified range.

This is currently pretty slow. Note that the SMILES that are returned are the OpenEye isomeric SMILES and not the canonical SMILES.

Parameters:

lower - The lower value of SlogP

upper - The uppre value of SlogP

Returns:

An array of SMILES if found, else a 1-element array containing None

Throws:

java.sql.SQLException

getSmilesBySlogp

public java.lang.String[] getSmilesBySlogp(double slogp)
                                    throws java.sql.SQLException

Get the SMILES that have a specific value of SLogP.

Note that the SMILES that are returned are the OpenEye isomeric SMILES and not the canonical SMILES.

Parameters:

slogp - The SLogP value of interest

Returns:

An array of SMILES if found, else a 1-element array containing None

Throws:

java.sql.SQLException

getSmilesBySmref

public java.lang.String[] getSmilesBySmref(double smref)
                                    throws java.sql.SQLException

Get the SMILES that have a specific value of SMRef.

Note that the SMILES that are returned are the OpenEye isomeric SMILES and not the canonical SMILES.

Parameters:

smref - The SMRef value of interest

Returns:

An array of SMILES if found, else a 1-element array containing None

Throws:

java.sql.SQLException