The template has been updated to the latest version
Several bug fixes and improvements
Default change: negative adducts have been changed to H-1:-:0.8 H-3O-1:-:0.2
SIRIUS has been updated to 5.8.6
MS2QUERY has been updated to 1.2.3
New parameter ignore_msms_mapping_charge_pyopenms has been added to control the MS2 mapping if the charges are inconsistent between the consensus elements and spectra
PR checklist
[ ] This comment contains a description of changes (with reason).
[ ] If you've fixed a bug or added code that should be tested, add tests!
[ ] If you've added a new tool - have you followed the pipeline conventions in the contribution docs
[ ] If necessary, also make a PR on the nf-core/metaboigniter branch on the nf-core/test-datasets repository.
[ ] Make sure your code lints (nf-core lint).
[ ] Ensure the test suite passes (nextflow run . -profile test,docker --outdir <OUTDIR>).
[ ] Usage Documentation in docs/usage.md is updated.
[ ] Output Documentation in docs/output.md is updated.
[ ] CHANGELOG.md is updated.
[ ] README.md is updated (including new tool citations and authors/contributors).
The template has been updated to the latest version Several bug fixes and improvements
ignore_msms_mapping_charge_pyopenms
has been added to control the MS2 mapping if the charges are inconsistent between the consensus elements and spectraPR checklist
nf-core lint
).nextflow run . -profile test,docker --outdir <OUTDIR>
).docs/usage.md
is updated.docs/output.md
is updated.CHANGELOG.md
is updated.README.md
is updated (including new tool citations and authors/contributors).