Package biotransformer.utils
Class ChemSearcher
- java.lang.Object
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- biotransformer.utils.ChemSearcher
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public class ChemSearcher extends java.lang.Object
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Constructor Summary
Constructors Constructor Description ChemSearcher()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description java.util.LinkedHashMap<java.lang.String,java.util.List<java.util.List<java.lang.Integer>>>
generateCustomBoMFingeprint(org.openscience.cdk.interfaces.IAtomContainer atc, java.util.LinkedHashMap<java.lang.String,java.lang.String> patterns, org.openscience.cdk.interfaces.IChemObjectBuilder builder)
static java.util.LinkedHashMap<java.lang.String,java.lang.String>
getCustomAtomFingerprintPatterns()
static java.util.LinkedHashMap<java.lang.String,java.lang.String>
getCustomBoMFingerprintPatterns()
static void
main(java.lang.String[] args)
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Method Detail
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getCustomAtomFingerprintPatterns
public static java.util.LinkedHashMap<java.lang.String,java.lang.String> getCustomAtomFingerprintPatterns() throws java.lang.Exception
- Throws:
java.lang.Exception
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getCustomBoMFingerprintPatterns
public static java.util.LinkedHashMap<java.lang.String,java.lang.String> getCustomBoMFingerprintPatterns() throws java.lang.Exception
- Returns:
- : A HashMap with the SMARTS expressions for functional groups and structural patterns
- Throws:
java.lang.Exception
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generateCustomBoMFingeprint
public java.util.LinkedHashMap<java.lang.String,java.util.List<java.util.List<java.lang.Integer>>> generateCustomBoMFingeprint(org.openscience.cdk.interfaces.IAtomContainer atc, java.util.LinkedHashMap<java.lang.String,java.lang.String> patterns, org.openscience.cdk.interfaces.IChemObjectBuilder builder) throws org.openscience.cdk.exception.CDKException
- Throws:
org.openscience.cdk.exception.CDKException
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main
public static void main(java.lang.String[] args) throws java.lang.Exception
- Throws:
java.lang.Exception
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