@PublicAPI public abstract class MDWriter extends java.lang.Object
MDSet
output streams.
All kinds of descriptors (like fingerprints, pharmacophore fingerprints)
are handled in the same, transparent manner. Derived classes may differ
in the type of output to be written, for instance database, readable text
file, binary file etc.Modifier and Type | Field and Description |
---|---|
protected java.lang.String[] |
mdNames
The name of the Molecular Descriptors
|
Modifier | Constructor and Description |
---|---|
protected |
MDWriter()
Deafult constructor.
|
protected |
MDWriter(int descriptorCount)
Creates and initializes an
MDWriter object which
handles the given number of MolecularDescriptor s. |
Modifier and Type | Method and Description |
---|---|
abstract void |
close()
Closes down the descriptor output stream.
|
abstract MDParameters |
getMDParameters(int id)
Gets the actual parameter settings of the specified component.
|
abstract void |
put(Molecule mol,
int id)
Generates the
MDSet for the given Molecule
and writes the descriptors into the output with the given identifier. |
protected MDWriter()
protected MDWriter(int descriptorCount)
MDWriter
object which
handles the given number of MolecularDescriptor
s.descriptorCount
- number of components of the MDSet
writtenpublic abstract MDParameters getMDParameters(int id)
id
- component indexpublic abstract void put(Molecule mol, int id) throws MDWriterException
MDSet
for the given Molecule
and writes the descriptors into the output with the given identifier.
Note, that the mol
parameter is not final, because
descriptors generated are stored in this object (as properties).mol
- the Molecule
object to be writtenid
- unique identifier of the moleculeMDWriterException
- all exceptions (mainly io) are reinterpretedpublic abstract void close() throws MDWriterException
close()
guarantees that all
data put previously are permanently saved in the stream.MDWriterException
- all exceptions (mainly io) are reinterpreted