------------------------------------------------------------------------------------------ We now create nightly pyopenms wheels (https://pypi.org/project/pyopenms-nightly/) and conda packages (https://anaconda.org/OpenMS/) Adapters/Third-party support: - LuciphorAdapter now stores which modifications were used for localization (#4771) and localization scores are reported in mzTab #4772 - Added Percolator3.0 support, fixed ConsensusID reading from wrong (Percolator-overwritten) meta data (#4829), and adapted the Regex parsing of XTandem Percolator output files #4849 - Added options introduced in new MSGF versions #4713 - Updated IsoSpec fine structure isotopic calculator sources to v 2.1.0 #4733 - Updated other third-party tools What's new: - Introduced a Wizard for Swath data (#4647 #4706 #4758 #4769 #4773 #4837), which also reports summary statistics about Swath TargetedExperiments #4788 #4790 - UTIL StaticModification: Applies a set of modifications to all PeptideIDs in an idXML file (UTIL) - TOPP DatabaseSuitability: Computes a suitability score for a database which was used for a peptide identification search. Also reports the quality of LC-MS spectra. #4791 #4781 #4814 - Added support for QC of labeled experiments (iTRAQ/TMT) - Added automated QC computations for MRM (#4637) - Adapted consensusXML and mzTab to support protein groups (#4630) - Consensus/IDMerger: Introduced use of merge idx to ensure keeping track of primaryRuns - Epifany: Added calculation of protein group FDR, ID filtering for protein group scores (#4802) and support for inference on not just individual samples but also consensusXML files - FeatureFinderCentroided/FeatureFinderAlgorithmPicked: Improved runtime performance #4652 #4701 - FeatureFinderIdentification: Improved SLIM-labeling experiment support - FileConverter: Improved runtime performance when producing mzML output #4750 - FeatureLinkerQT: Introduced Fibonacci heaps for large runtime optimization (#4721) and fixed related preconditions/segfaults #4756 #4760 #4778 - IDFilter: added support for consensusXMLs #4798 #4799 - MapAlignerIdentification: New option to use an "identity" transformation when data is too sparse to determine alignment model #4628 - MzTabExporter: changed to only export one main score, and to derive nativeIDs from data (#4767). Now ensures that all output rows contain the same number of columns #4801 - MzTabExporter on LFQ consensusXMLs produces 100% PRIDE validated mzTabs now - ProteomicsLFQ: Added spectral counting as quantification method (#4726). Introduced performance improvements for AASequence and string parsing, especially for modified sequences. Various further improvements (e.g. #4669) - SimpleSearchEngine (multithreaded), TheoreticalSpectrumGenerator, MSSpectrum: Runtime optimization #4709 - Further introduction of more file streaming to address possible memory consumption issues #4682 #4694 Further fixes: - We now limit double precision to 17 digits during file writes #4636 - Ensure that CometAdapter always writes indexed mzML fixes for CometAdapter (#4653), fixed the writing of terminal modifications with specific origin in Comet (#4742), the writing of protein terminal mods in Comet and MSGF adapter #4710, and the Comet pepXML modification parsing #4755 - Removed secondary search engine settings duplication in mzTab MTD section. #4720 - Improved XTandem output protein parsing #4789 to fix Issue #4770 - Increased (partial) support for parsing mzid with nonstandard, non-CV-term scores, fixes #4859 - Fixes to NucleicAcidSearchEngine mzTab output #4692 - ConsensusID now passes spectrum reference meta values along #4703 - Fix to LFQ requantification #4633 - Improved MapAlignerTreeGuided memory usage (#4704) and fixed segfault when featureXML contains no IDs #4665 - TOPPAS fixes #4780 Various: - OMMSAAdapter now writes out native ids and spectrum references #4852 - FileInfo: Report more charge distribution and MS2 activation-method information for Raw files #4836 - Added sum formula output in RNAMassCalculator #4677 - Added automatic OpenMS tool reporting of peak memory usage #4712 - Some extra tools documentation outputs #4822 #4823 - Extended mapping of filetypes and mimetypes for knime output formats documentation #4839 - RTEvaluation: fixed output formats #4533 - Some further clarifications, standardization/consolidation of outputs formats/consistency - Continued fixes/improvement of documentation - Removed deprecated version of PeakPickerHiRes (LowMemPeakPickerHiResRandomAccess and LowMemPeakPickerHiRes). Their functionality can be accessed through options of PeakPickerHiRes ------------------------------------------------------------------------------------------