Package com.actelion.research.chem.io
Class RDFileParser
- java.lang.Object
-
- com.actelion.research.chem.io.RDFileParser
-
public class RDFileParser extends java.lang.Object
Quick and dirty RD-File parser that reads non-hierarchical RD-Files.
-
-
Field Summary
Fields Modifier and Type Field Description static java.lang.String
cNewLineString
-
Constructor Summary
Constructors Constructor Description RDFileParser(java.io.File file)
RDFileParser(java.io.Reader reader)
RDFileParser(java.lang.String fileName)
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.lang.String
getERegNo()
java.util.TreeMap<java.lang.String,java.lang.String>
getFieldData()
java.lang.String
getFieldData(java.lang.String key)
java.lang.String[]
getFieldNames()
Returns a list of field names.java.lang.String
getIRegNo()
StereoMolecule
getNextMolecule()
RD-files may contains lists of molecules or lists of reactions.Reaction
getNextReaction()
RD-files may contains lists of molecules or lists of reactions.int
getRowCount()
Only accurate if getFieldNames() or getFieldNames(int) was called earlier and if the number of records of the SD-file is smaller than the number of records that were examined within the the getFieldNames() method.boolean
hasNext()
boolean
isMoleculeNext()
boolean
isReactionNext()
-
-
-
Field Detail
-
cNewLineString
public static final java.lang.String cNewLineString
- See Also:
- Constant Field Values
-
-
Method Detail
-
hasNext
public boolean hasNext()
-
getRowCount
public int getRowCount()
Only accurate if getFieldNames() or getFieldNames(int) was called earlier and if the number of records of the SD-file is smaller than the number of records that were examined within the the getFieldNames() method. If not all records of the file were seen, then -1 is returned. For getRowCount() to reliably return the record count call getFieldNames(Integer.MAX_VALUE) first.- Returns:
- number of rows or -1
-
getFieldData
public java.util.TreeMap<java.lang.String,java.lang.String> getFieldData()
-
getFieldData
public java.lang.String getFieldData(java.lang.String key)
-
getERegNo
public java.lang.String getERegNo()
-
getIRegNo
public java.lang.String getIRegNo()
-
getNextReaction
public Reaction getNextReaction()
RD-files may contains lists of molecules or lists of reactions. For RD-files containing reactions use this method.- Returns:
- reaction or null, if the end of the file has been reached
-
isMoleculeNext
public boolean isMoleculeNext()
-
isReactionNext
public boolean isReactionNext()
-
getNextMolecule
public StereoMolecule getNextMolecule()
RD-files may contains lists of molecules or lists of reactions. For RD-files containing molecule use this method.- Returns:
- molecule or null, if the end of the file has been reached
-
getFieldNames
public java.lang.String[] getFieldNames()
Returns a list of field names. If the field names were not passed to the constructor of SDFileParser, this method parses the file/reader to extract all field names and uses up this SDFileParser. In this case one needs to instantiate a new SDFileParser to sequentially iterate through the file/reader's records and supply the field name array to the constructor.- Returns:
- array of field names
-
-