Package biotransformer.utils
Class FileUtilities
- java.lang.Object
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- biotransformer.utils.FileUtilities
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public class FileUtilities extends java.lang.Object
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Constructor Summary
Constructors Constructor Description FileUtilities()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static void
buildSdfFromTSV(java.lang.String tsvFileName)
static int
countUniqueCompounds(java.lang.String sdfFileName)
static void
divideSdfFile(java.lang.String sdfFileName, int limit)
static org.openscience.cdk.interfaces.IAtomContainerSet
parseSdf(java.lang.String sdfFileName)
static org.openscience.cdk.interfaces.IAtomContainerSet
parseSdfAndAddTitles(java.lang.String sdfFileName, org.openscience.cdk.inchi.InChIGeneratorFactory igf)
static void
saveAtomContainerSetToCSV(org.openscience.cdk.interfaces.IAtomContainerSet products, java.lang.String outputFileName)
static void
saveAtomContainerSetToSDF(org.openscience.cdk.interfaces.IAtomContainerSet containers, java.lang.String outputFileName)
static java.lang.String
saveAtomContainersToString(org.openscience.cdk.interfaces.IAtomContainerSet containers)
static java.lang.String
saveAtomContainerToString(org.openscience.cdk.interfaces.IAtomContainer container)
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Method Detail
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parseSdf
public static org.openscience.cdk.interfaces.IAtomContainerSet parseSdf(java.lang.String sdfFileName) throws java.io.IOException
- Throws:
java.io.IOException
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parseSdfAndAddTitles
public static org.openscience.cdk.interfaces.IAtomContainerSet parseSdfAndAddTitles(java.lang.String sdfFileName, org.openscience.cdk.inchi.InChIGeneratorFactory igf) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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countUniqueCompounds
public static int countUniqueCompounds(java.lang.String sdfFileName) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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divideSdfFile
public static void divideSdfFile(java.lang.String sdfFileName, int limit) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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buildSdfFromTSV
public static void buildSdfFromTSV(java.lang.String tsvFileName) throws java.lang.Exception
- Throws:
java.lang.Exception
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saveAtomContainerSetToCSV
public static void saveAtomContainerSetToCSV(org.openscience.cdk.interfaces.IAtomContainerSet products, java.lang.String outputFileName) throws java.lang.Exception
- Throws:
java.lang.Exception
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saveAtomContainerSetToSDF
public static void saveAtomContainerSetToSDF(org.openscience.cdk.interfaces.IAtomContainerSet containers, java.lang.String outputFileName) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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saveAtomContainersToString
public static java.lang.String saveAtomContainersToString(org.openscience.cdk.interfaces.IAtomContainerSet containers) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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saveAtomContainerToString
public static java.lang.String saveAtomContainerToString(org.openscience.cdk.interfaces.IAtomContainer container) throws org.openscience.cdk.exception.CDKException, java.io.IOException
- Throws:
org.openscience.cdk.exception.CDKException
java.io.IOException
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