net.sf.ciccgrid.threed
Class Coord3D

java.lang.Object
  net.sf.ciccgrid.threed.Coord3D

public class Coord3D
extends java.lang.Object

This class provides access to 3D coordinate generation using smi23d.

Author:

Rajarshi Guha

Constructor Summary

Coord3D()

Method Summary

java.lang.String

get3DStructure(java.lang.String smiles, int type) Gnenerate 3D structures from SMILES

Methods inherited from class java.lang.Object

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

Constructor Detail

Coord3D

public Coord3D()
        throws java.io.IOException

Throws:

java.io.IOException

Method Detail

get3DStructure

public java.lang.String get3DStructure(java.lang.String smiles,
                                       int type)
                                throws java.lang.Exception

Gnenerate 3D structures from SMILES

Parameters:

smiles - A string containing the SMILES. Multiple SMILES can be specified, they should be on separate lines. It is also possible to specify a URL to download the SMILES file from

type - If set to 1 indicates that the smiles parameter is a string containing the SMILES and if set to 2 indicates that the first parameter is a URL from which we should get the SMILES from

Returns:

The optimized 3D structures in SDF format

Throws:

java.lang.Exception