Package com.actelion.research.chem
Class MolfileParser
- java.lang.Object
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- com.actelion.research.chem.MolfileParser
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public class MolfileParser extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static booleandebugstatic intMODE_KEEP_HYDROGEN_MAP
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Constructor Summary
Constructors Constructor Description MolfileParser()Constructor of a MolFileParser, which will mirror Y,Z coordinatesMolfileParser(int mode)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description StereoMoleculegetCompactMolecule(java.io.BufferedReader reader)StereoMoleculegetCompactMolecule(java.io.File file)StereoMoleculegetCompactMolecule(java.lang.String molFile)int[]getHandleHydrogenMap()If this MoflileParser was instantiated with MODE_KEEP_HYDROGEN_MAPbooleanparse(StereoMolecule m, java.io.BufferedReader rd)booleanparse(StereoMolecule mol, java.io.File file)booleanparse(StereoMolecule mol, java.lang.String molFile)booleanparse(StereoMolecule mol, java.lang.StringBuffer molFile)
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Field Detail
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MODE_KEEP_HYDROGEN_MAP
public static final int MODE_KEEP_HYDROGEN_MAP
- See Also:
- Constant Field Values
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debug
public static boolean debug
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Method Detail
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getHandleHydrogenMap
public int[] getHandleHydrogenMap()
If this MoflileParser was instantiated with MODE_KEEP_HYDROGEN_MAP- Returns:
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parse
public boolean parse(StereoMolecule mol, java.io.File file)
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parse
public boolean parse(StereoMolecule mol, java.lang.String molFile)
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parse
public boolean parse(StereoMolecule mol, java.lang.StringBuffer molFile)
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parse
public boolean parse(StereoMolecule m, java.io.BufferedReader rd)
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getCompactMolecule
public StereoMolecule getCompactMolecule(java.lang.String molFile)
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getCompactMolecule
public StereoMolecule getCompactMolecule(java.io.BufferedReader reader)
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getCompactMolecule
public StereoMolecule getCompactMolecule(java.io.File file)
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