de.modlab.smilib.fragments
Class BuildingBlock

java.lang.Object
  de.modlab.smilib.fragments.Fragment
      de.modlab.smilib.fragments.BuildingBlock

public class BuildingBlock
extends Fragment

Stores SMILES and information about a building block.

Constructor Summary

BuildingBlock(java.lang.String block, java.lang.String id)
Creates a new instance of BuildingBlock.

Method Summary

java.lang.String

getBlockForConcat(int i) Inserts the two digit ring number in the modified SMILES and returns the SMILES.

Methods inherited from class de.modlab.smilib.fragments.Fragment

getID, getOriginalSMILES, numberBlacklisted

Methods inherited from class java.lang.Object

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

Constructor Detail

BuildingBlock

public BuildingBlock(java.lang.String block,
                     java.lang.String id)

Creates a new instance of BuildingBlock.

Parameters:

block - original building block SMILES

id - building block ID

Method Detail

getBlockForConcat

public java.lang.String getBlockForConcat(int i)

Inserts the two digit ring number in the modified SMILES and returns the SMILES.

Parameters:

i - two digit ring number

Returns:

building block SMILES ready for concatenation