v0.4.0
What's Changed
- Update to matchms 0.20.X and include Spec2Vec similarity score by @maximskorik in #321
- recetox-aplcms: update to 0.12.0 by @xtrojak in #390
- Include test-data in .shed.yml for riassigner and recetox_xmsannotator by @cat-bro in #391
- Update matchms to 0.22.0 by @hechth in #395
- updated CI and PR github actions from IUC by @hechth in #400
- updated PAT by @hechth in #401
- matchms: added filters and test and fixed linter warnings by @zargham-ahmad in #402
- Added matchms add key tool by @zargham-ahmad in #404
- Improved formatter.py performance by @zargham-ahmad in #403
- matchms convert: add MS-LIMA MSP style by @zargham-ahmad in #408
- Molecular optimization tool by @wverastegui in #394
- deployment CI fix by @zargham-ahmad in #410
- add dummy tests for aplcms by @hechth in #411
- bumped galaxy version in all wrapers to trigger toolshed update by @hechth in #413
- Update matchms to 0.23.1 by @hechth in #416
- Add EDAM identifiers: Retip and recetox-msfinder by @zargham-ahmad in #420
- Update matchms molecular networking tool by @hechth in #436
- Updated matchms version to 0.24.0 by @zargham-ahmad in #442
- Added tool: matchms_subsetting_tool by @zargham-ahmad in #437
- fix matchms outputs to existing types by @bernt-matthias in #438
- Added tool: matchms_metadata_merge by @zargham-ahmad in #428
- updated python in matchms merge and subsetting tool by @zargham-ahmad in #446
- Removes coordination complexes compounds by @wverastegui in #441
- Updated recetox-msfinder output and version by @zargham-ahmad in #451
- Update matchms_formatter.xml with OPENBLAS_NUM_THREADS=1 by @hechth in #452
- try more threads by @hechth in #453
- try adding RLIMIT_NPROC and removed explicit pandas dependency by @hechth in #455
- re-added pandas dependency by @hechth in #456
- Implemented
matchms remove keytool by @hechth in #460 - matchms_filtering: Added derive_precursor_mz_from_parent_mass filter by @zargham-ahmad in #475
- Updated matchms filtering tool to use matchms function by @zargham-ahmad in #478
- Updated recetox_msfinder to v3.5.2-rcx2 by @zargham-ahmad in #483
- Disabled key conversion in matchms tools by @zargham-ahmad in #484
- Qcxms by @zargham-ahmad in #421
- Read RI from comments and add them to RI column field by @wverastegui in #486
- High-res peak overwriting with theoretical MS tool by @wverastegui in #487
- matchms metadata match: added formula to "equal_match" options by @zargham-ahmad in #489
- fix use_theoretical_mz_annotations tools by @hechth in #492
- next attempt by @hechth in #493
- Update qcxms_prod_run.xml by @hechth in #494
- QCxMS New Version by @zargham-ahmad in #497
- matchms add key, matchms remove key: Added multiple keys handling by @zargham-ahmad in #502
- MeOX & TMS GC-Derivatization Tool by @wverastegui in #503
- CI update by @hechth in #506
- Change output csv types to tsv by @zargham-ahmad in #504
- Updated MSMetaEnhancer to 0.4.0 by @zargham-ahmad in #512
- Fixed GFN1-xTB selection issue in qcxms_neutral_run tool by @zargham-ahmad in #513
- Updated RAMClustR tool by @zargham-ahmad in #514
- matchms scores formatter: added key parameter by @zargham-ahmad in #520
- Isolib tool first version by @hechth in #521
- Update isolib.xml by @hechth in #522
- isolib: fix rt column reading and writing by @hechth in #525
- Updated riassigner to 0.4.1 by @zargham-ahmad in #532
- Update WaveICA to outputs by @zargham-ahmad in #533
- Updated WaveICA to allow integer class column type by @zargham-ahmad in #537
- Tool for GC annotation by @wverastegui in #536
- Fixed typos by @wverastegui in #538
- Updated RAMClustR to allow tsv for rectetox-aplcms inputs by @zargham-ahmad in #539
- RAMClustR: fixed sample name reading for tabular inputs by @zargham-ahmad in #541
- Update ci.yaml by @hechth in #543
- updated matchms to 0.25.0 by @hechth in #544
- Update matchms help.xml by @hechth in #546
- styling all R files in folder by @hechth in #548
- Implemented dedicated require filters matchms tool by @zargham-ahmad in #517
- Update msmetaenhancer.xml by @hechth in #550
- Updated matchms remove spectra tool by @hechth in #553
- WaveICA: Added boolean parameter to output feature table and metadata table separately by @zargham-ahmad in #555
- Expanded creator tag by @wverastegui in #556
- Added boolean to retain molecule name by @wverastegui in #557
- Updated matchms to 0.27.0 by @zargham-ahmad in #558
- EDAM annotations for QCxMS and xTB tools by @wverastegui in #560
New Contributors
- @cat-bro made their first contribution in #391
- @bernt-matthias made their first contribution in #438
Full Changelog: v0.3.0...v0.4.0
Contributors
hechth, xtrojak, and 5 other contributors