Julianus Pfeuffer

Expose RecursiveStructureQuery to python

2

**Is your feature request related to a problem? Please describe.** I'm always frustrated when I want to create/add queries on atoms when the queries are recursive SMARTS **Describe the solution...

Add more QC metrics for pmultiQC and use mzQC files

1

### Description of feature My plan is to use OpenMS' QCCalculator additionally in (almost) each step to create small mzQC files with additional summaries. Those mzQC files should contain only...

### Description of feature I think this is used for the nf-tower Datasets feature. For now, I think it is a json schema like the input params (nextflow.config) but probably...

### Description of feature See https://github.com/nf-core/rnaseq/blob/master/tower.yml

need to fix in testdata

Steps: 1. create (local) modules for every step in proteomicstmt for release (make sure to use the auto-generation of the templates from nf-core tools, and have a look at [mhcquant](https://github.com/nf-core/mhcquant)...

There will be two types: - pure OpenMS tools (e.g. ProteomicsLFQ, FalseDiscoveryRate...) - tools with third-party input (e.g. CometAdapter) They could use different containers (openms vs openms-thirdparty). Other than that...

Add samplesheet validation

1

For both SDRF and OpenMS experimental design

[FIX] Add and use semver regex to scrape versions from OpenMS help log

1

fixes #164