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java.lang.Objectio.reader.MoleculePreprocessor
public final class MoleculePreprocessor
Constructor Summary | |
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MoleculePreprocessor()
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Method Summary | |
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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 |
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equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public MoleculePreprocessor()
Method Detail |
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public static org.openscience.cdk.Molecule prepareMoleculeRemoveHydrogens(org.openscience.cdk.Molecule mol)
mol
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java.lang.Exception
public static org.openscience.cdk.Molecule prepareMoleculeConserveHydrogens(org.openscience.cdk.Molecule mol)
mol
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