Package org.openscience.cdk.smsd.tools
Class MolHandler
java.lang.Object
org.openscience.cdk.smsd.tools.MolHandler
Deprecated.
A more recent version of SMSD is available at
http://github.com/asad/smsd
Class that handles molecules for MCS search.
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
ConstructorsConstructorDescriptionMolHandler
(String molFile, boolean removeHydrogen, boolean cleanMolecule) Deprecated.Creates a new instance of MolHandlerMolHandler
(IAtomContainer container, boolean removeHydrogen, boolean cleanMolecule) Deprecated.Creates a new instance of MolHandler -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Returns the modified containerboolean
Deprecated.Returns true if hydrogens were made implicit else return false
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Constructor Details
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MolHandler
Deprecated.Creates a new instance of MolHandler- Parameters:
molFile
- atomContainer file namecleanMolecule
-removeHydrogen
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MolHandler
Deprecated.Creates a new instance of MolHandler- Parameters:
container
- Molecule AtomContainercleanMolecule
-removeHydrogen
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Method Details
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getMolecule
Deprecated.Returns the modified container- Returns:
- get processed / modified container
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getRemoveHydrogenFlag
public boolean getRemoveHydrogenFlag()Deprecated.Returns true if hydrogens were made implicit else return false- Returns:
- true if remove H else false
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