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 boolean
debug
static int
MODE_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 StereoMolecule
getCompactMolecule(java.io.BufferedReader reader)
StereoMolecule
getCompactMolecule(java.io.File file)
StereoMolecule
getCompactMolecule(java.lang.String molFile)
int[]
getHandleHydrogenMap()
If this MoflileParser was instantiated with MODE_KEEP_HYDROGEN_MAPboolean
parse(StereoMolecule m, java.io.BufferedReader rd)
boolean
parse(StereoMolecule mol, java.io.File file)
boolean
parse(StereoMolecule mol, java.lang.String molFile)
boolean
parse(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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