Package org.openscience.cdk.config
Class CDKBasedAtomTypeConfigurator
java.lang.Object
org.openscience.cdk.config.CDKBasedAtomTypeConfigurator
- All Implemented Interfaces:
IAtomTypeConfigurator
AtomType resource that reads the atom type configuration from an XML file.
The format is required to be in the STMML format [Murray-Rust, P. and Rzepa, H.S., STMML. A MARKUP LANGUAGE FOR SCIENTIFIC, TECHNICAL AND MEDICAL PUBLISHING]; examples
can be found in CVS in the src/org/openscience/cdk/config/data directory.
- Source code:
- main
- Belongs to CDK module:
- core
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionreadAtomTypes
(IChemObjectBuilder builder) Reads the atom types from the CDK based atom type list.void
Sets the file containing the configuration data.
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Constructor Details
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CDKBasedAtomTypeConfigurator
public CDKBasedAtomTypeConfigurator()
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Method Details
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setInputStream
Sets the file containing the configuration data.- Specified by:
setInputStream
in interfaceIAtomTypeConfigurator
- Parameters:
ins
- InputStream from which the atom type definitions are to be read
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readAtomTypes
Reads the atom types from the CDK based atom type list.- Specified by:
readAtomTypes
in interfaceIAtomTypeConfigurator
- Parameters:
builder
- IChemObjectBuilder used to construct the IAtomType's.- Returns:
- A List with read IAtomType's.
- Throws:
IOException
- when a problem occurred with reading from the InputStream
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