io.reader
Class MoleculePreprocessor

java.lang.Object
  extended by io.reader.MoleculePreprocessor

public final class MoleculePreprocessor
extends java.lang.Object


Constructor Summary
MoleculePreprocessor()
           
 
Method Summary
static org.openscience.cdk.Molecule prepareMoleculeConserveHydrogens(org.openscience.cdk.Molecule mol)
          types the molecule, leaves the hydrogens attached
static org.openscience.cdk.Molecule prepareMoleculeRemoveHydrogens(org.openscience.cdk.Molecule mol)
          standard preparation protocol: remove hydrogens, types, ring detection
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

MoleculePreprocessor

public MoleculePreprocessor()
Method Detail

prepareMoleculeRemoveHydrogens

public static org.openscience.cdk.Molecule prepareMoleculeRemoveHydrogens(org.openscience.cdk.Molecule mol)
standard preparation protocol: remove hydrogens, types, ring detection

Parameters:
mol -
Throws:
java.lang.Exception

prepareMoleculeConserveHydrogens

public static org.openscience.cdk.Molecule prepareMoleculeConserveHydrogens(org.openscience.cdk.Molecule mol)
types the molecule, leaves the hydrogens attached

Parameters:
mol -
Returns: