gov.nasa.javaGenes.chemistry
Class molFormat
java.lang.Object
gov.nasa.javaGenes.chemistry.molFormat
- public class molFormat
- extends java.lang.Object
read and write mol files representing molecules
Method Summary |
protected static java.lang.String |
getChemicalSymbol(java.io.BufferedReader input)
|
protected static double |
getDouble(java.io.BufferedReader input)
|
protected static int |
getInteger(java.io.BufferedReader input)
|
protected static java.lang.String |
getLine(java.io.BufferedReader input)
|
static Molecule |
read(java.lang.String filename)
read a mol file |
static java.lang.String |
toString(Graph molecule)
|
static void |
write(Molecule molecule,
java.io.PrintWriter out)
write the file to PrintWriter out |
static void |
writeFile(Molecule molecule,
java.lang.String filename)
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
integerSize
protected static final int integerSize
- See Also:
- Constant Field Values
symbolSize
protected static final int symbolSize
- See Also:
- Constant Field Values
doubleSize
protected static final int doubleSize
- See Also:
- Constant Field Values
molFormat
public molFormat()
writeFile
public static void writeFile(Molecule molecule,
java.lang.String filename)
write
public static void write(Molecule molecule,
java.io.PrintWriter out)
- write the file to PrintWriter out
toString
public static java.lang.String toString(Graph molecule)
read
public static Molecule read(java.lang.String filename)
- read a mol file
- Parameters:
filename
- the file to read
- Returns:
- the molecule in filename
getLine
protected static java.lang.String getLine(java.io.BufferedReader input)
throws java.io.IOException
- Throws:
java.io.IOException
getChemicalSymbol
protected static java.lang.String getChemicalSymbol(java.io.BufferedReader input)
throws java.io.IOException
- Throws:
java.io.IOException
getInteger
protected static int getInteger(java.io.BufferedReader input)
throws java.io.IOException
- Throws:
java.io.IOException
getDouble
protected static double getDouble(java.io.BufferedReader input)
throws java.io.IOException
- Throws:
java.io.IOException