Updated enumerations AvailableParameters and Databases.
Added enumeration for ResultTabs.
Updated MassBank server and MS-level handling.
Removed disabled console output from debugging.
Added first part of InChIKey (describing connectivity) into the column
and row names for applying InChIKey-based filtering. Updated Javadoc.
Improved handling of available parameters.
Added information of matching peaks from spectrum query. Disabled
explicit SMILES generation as it is done implicitly when creating a new
Result object.
Updated database handling. Updated KEGG web service to REST interface,
added with updated MetFrag library.
Updated MetFrag library with support for KEGG REST web services since
January 2013.
Added dom4j library.
Added additional command-line switches regarding database selection and
fragmentation. Updated handling.
Improved generation of output files if queries fail. Updated threading.
Updated Javadoc and added null reference if creation of fingerprints
fails.
Added proper builder to InChIFromStructure method. Updated Javadoc.
Disabled removal of hydrogens.
Added method to fetch properties for Result object and write this
content into an SD file. Appropriate for creating SD files from original
query outputs prior to MetFusion reranking.
Removes admin note when closing popup.
Fixed calculation of wrong exact mass from molecular formula. Updated
loading of PropertiesBean. Improved creation of PubChem and ChemSpider
retrieval services when needed. Updated switches for MetFrag
calculation.
Added support for generating SDF output from original queries.
Added support for creating PropertiesBean with settings file.
Added normalization of peaks into conversion.