diff --git a/CHANGELOG.md b/CHANGELOG.md index 4abac9ca..9a2fc911 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,18 +7,36 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` -- [#275 BigBio](https://github.com/bigbio/quantms/pull/275) Added support for bruker data. And speed-up to DIA-NN pipeline. +- [#275 BigBio](https://github.com/bigbio/quantms/pull/275) Added support for bruker data. +- [#275 BigBio](https://github.com/bigbio/quantms/pull/275) And speed-up to DIA-NN pipeline. +- [#275 BigBio](https://github.com/bigbio/quantms/pull/275) Support for library-base search in DIA-NN pipeline. +- [#300 BigBio](https://github.com/bigbio/quantms/pull/300) Major refactoring of LFQ-DDA MBR algorithm. +- [#279 BigBio](https://github.com/bigbio/quantms/pull/279) Support for SAGE search engine. ### `Changed` +- Update for pmultiqc to pmultiqc=0.0.21 +- Update for openms to openms=3.1.0 +- Update for sdrf-pipelines to sdrf-pipelines=0.0.24 +- Update for msstats to msstats=4.2.1 + ### `Fixed` - Fixed bug where modification masses were not calculated correctly in DIA-NN conversion. +- Fixed multiple bugs Pull Request [#293 BigBio](https://github.com/bigbio/quantms/pull/293), [#279 BigBio](https://github.com/bigbio/quantms/pull/279), [#265 BigBio](https://github.com/bigbio/quantms/pull/265), [#260 BigBio](https://github.com/bigbio/quantms/pull/260), [#257 BigBio](https://github.com/bigbio/quantms/pull/257) ### `Dependencies` +- New dependency on `sage` search engine. + ### `Parameters` +- feature_with_id_min_score: Minimum score of a feature with a peptide identification (default: 0.10) +- feature_without_id_min_score: Minimum score of a feature without peptide identification (transfer feature, default: 0.75) +- lfq_intensity_threshold: Minimum intensity of a feature to be considered in the MBR algorithm (default: 1000) +- sage_processes: Number of processes to use in SAGE search engine (default: 1) +- diann_speclib: Path to the spectral library to use in DIA-NN (default: null) + ### `Deprecations` ## [1.1.1] nfcore/quantms - [03/27/23] - Berlin-Bern diff --git a/modules/local/openms/consensusid/main.nf b/modules/local/openms/consensusid/main.nf index ca9ed03a..a596b4d5 100644 --- a/modules/local/openms/consensusid/main.nf +++ b/modules/local/openms/consensusid/main.nf @@ -3,10 +3,10 @@ process CONSENSUSID { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file), val(qval_score) diff --git a/modules/local/openms/decoydatabase/main.nf b/modules/local/openms/decoydatabase/main.nf index 79ed6f27..2817eb7a 100644 --- a/modules/local/openms/decoydatabase/main.nf +++ b/modules/local/openms/decoydatabase/main.nf @@ -2,10 +2,10 @@ process DECOYDATABASE { label 'process_very_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: path(db_for_decoy) diff --git a/modules/local/openms/epifany/main.nf b/modules/local/openms/epifany/main.nf index c68bac27..1cf2aa3e 100644 --- a/modules/local/openms/epifany/main.nf +++ b/modules/local/openms/epifany/main.nf @@ -2,10 +2,10 @@ process EPIFANY { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(consus_file) diff --git a/modules/local/openms/extractpsmfeatures/main.nf b/modules/local/openms/extractpsmfeatures/main.nf index af1c8900..2e683147 100644 --- a/modules/local/openms/extractpsmfeatures/main.nf +++ b/modules/local/openms/extractpsmfeatures/main.nf @@ -4,10 +4,10 @@ process EXTRACTPSMFEATURES { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file) diff --git a/modules/local/openms/falsediscoveryrate/main.nf b/modules/local/openms/falsediscoveryrate/main.nf index df6d4ded..b0367836 100644 --- a/modules/local/openms/falsediscoveryrate/main.nf +++ b/modules/local/openms/falsediscoveryrate/main.nf @@ -4,10 +4,10 @@ process FALSEDISCOVERYRATE { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file) diff --git a/modules/local/openms/filemerge/main.nf b/modules/local/openms/filemerge/main.nf index b1440510..bf33c3de 100644 --- a/modules/local/openms/filemerge/main.nf +++ b/modules/local/openms/filemerge/main.nf @@ -3,10 +3,10 @@ process FILEMERGE { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: file(id_map) diff --git a/modules/local/openms/idconflictresolver/main.nf b/modules/local/openms/idconflictresolver/main.nf index 9a40e07e..f4caae12 100644 --- a/modules/local/openms/idconflictresolver/main.nf +++ b/modules/local/openms/idconflictresolver/main.nf @@ -2,10 +2,10 @@ process IDCONFLICTRESOLVER { label 'process_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: path consus_file diff --git a/modules/local/openms/idfilter/main.nf b/modules/local/openms/idfilter/main.nf index ca89cba0..1069bd0f 100644 --- a/modules/local/openms/idfilter/main.nf +++ b/modules/local/openms/idfilter/main.nf @@ -4,10 +4,10 @@ process IDFILTER { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file) diff --git a/modules/local/openms/idmapper/main.nf b/modules/local/openms/idmapper/main.nf index 74f4778c..f4e6aaa6 100644 --- a/modules/local/openms/idmapper/main.nf +++ b/modules/local/openms/idmapper/main.nf @@ -3,10 +3,10 @@ process IDMAPPER { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file), path(map_file) diff --git a/modules/local/openms/idpep/main.nf b/modules/local/openms/idpep/main.nf index 0853d228..bd23bf45 100644 --- a/modules/local/openms/idpep/main.nf +++ b/modules/local/openms/idpep/main.nf @@ -3,10 +3,10 @@ process IDPEP { label 'process_very_low' label 'openms' - conda "openms::openms-thirdparty=3.1.0" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'ghcr.io/openms/openms-executables-sif:latest' : - 'ghcr.io/openms/openms-executables:latest' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file) diff --git a/modules/local/openms/idscoreswitcher/main.nf b/modules/local/openms/idscoreswitcher/main.nf index c15be04f..f14022fe 100644 --- a/modules/local/openms/idscoreswitcher/main.nf +++ b/modules/local/openms/idscoreswitcher/main.nf @@ -4,10 +4,10 @@ process IDSCORESWITCHER { label 'process_single' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file), val(new_score) diff --git a/modules/local/openms/indexpeptides/main.nf b/modules/local/openms/indexpeptides/main.nf index 673750fc..d1e4951e 100644 --- a/modules/local/openms/indexpeptides/main.nf +++ b/modules/local/openms/indexpeptides/main.nf @@ -3,10 +3,10 @@ process INDEXPEPTIDES { label 'process_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file), path(database) diff --git a/modules/local/openms/isobaricanalyzer/main.nf b/modules/local/openms/isobaricanalyzer/main.nf index 1a6af114..a8bcd1fd 100644 --- a/modules/local/openms/isobaricanalyzer/main.nf +++ b/modules/local/openms/isobaricanalyzer/main.nf @@ -3,10 +3,10 @@ process ISOBARICANALYZER { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(mzml_file) diff --git a/modules/local/openms/msstatsconverter/main.nf b/modules/local/openms/msstatsconverter/main.nf index e00bad60..8c92b0a0 100644 --- a/modules/local/openms/msstatsconverter/main.nf +++ b/modules/local/openms/msstatsconverter/main.nf @@ -3,10 +3,10 @@ process MSSTATSCONVERTER { label 'process_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: path consensusXML diff --git a/modules/local/openms/mzmlindexing/main.nf b/modules/local/openms/mzmlindexing/main.nf index cc3730ef..14ff44bb 100644 --- a/modules/local/openms/mzmlindexing/main.nf +++ b/modules/local/openms/mzmlindexing/main.nf @@ -3,10 +3,10 @@ process MZMLINDEXING { label 'process_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(mzmlfile) diff --git a/modules/local/openms/openmspeakpicker/main.nf b/modules/local/openms/openmspeakpicker/main.nf index 47a10415..146d6dd8 100644 --- a/modules/local/openms/openmspeakpicker/main.nf +++ b/modules/local/openms/openmspeakpicker/main.nf @@ -3,10 +3,10 @@ process OPENMSPEAKPICKER { label 'process_low' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(mzml_file) diff --git a/modules/local/openms/proteininference/main.nf b/modules/local/openms/proteininference/main.nf index 7d4c85fa..7b6a82c0 100644 --- a/modules/local/openms/proteininference/main.nf +++ b/modules/local/openms/proteininference/main.nf @@ -2,10 +2,10 @@ process PROTEININFERENCE { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(consus_file) diff --git a/modules/local/openms/proteinquantifier/main.nf b/modules/local/openms/proteinquantifier/main.nf index bf197d23..27fc259c 100644 --- a/modules/local/openms/proteinquantifier/main.nf +++ b/modules/local/openms/proteinquantifier/main.nf @@ -3,10 +3,10 @@ process PROTEINQUANTIFIER { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: path epi_filt_resolve diff --git a/modules/local/openms/proteomicslfq/main.nf b/modules/local/openms/proteomicslfq/main.nf index 22cc7764..caf56b7d 100644 --- a/modules/local/openms/proteomicslfq/main.nf +++ b/modules/local/openms/proteomicslfq/main.nf @@ -3,10 +3,10 @@ process PROTEOMICSLFQ { label 'process_high' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: path(mzmls) diff --git a/modules/local/openms/thirdparty/percolator/main.nf b/modules/local/openms/thirdparty/percolator/main.nf index f99c8b11..abc2a215 100644 --- a/modules/local/openms/thirdparty/percolator/main.nf +++ b/modules/local/openms/thirdparty/percolator/main.nf @@ -3,10 +3,10 @@ process PERCOLATOR { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(id_file) diff --git a/modules/local/openms/thirdparty/searchenginecomet/main.nf b/modules/local/openms/thirdparty/searchenginecomet/main.nf index f35e4e20..c2b3821d 100644 --- a/modules/local/openms/thirdparty/searchenginecomet/main.nf +++ b/modules/local/openms/thirdparty/searchenginecomet/main.nf @@ -3,10 +3,10 @@ process SEARCHENGINECOMET { label 'process_medium' label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(mzml_file), path(database) diff --git a/modules/local/openms/thirdparty/searchenginesage/main.nf b/modules/local/openms/thirdparty/searchenginesage/main.nf index 04795888..3b083f7c 100644 --- a/modules/local/openms/thirdparty/searchenginesage/main.nf +++ b/modules/local/openms/thirdparty/searchenginesage/main.nf @@ -3,10 +3,10 @@ process SEARCHENGINESAGE { label 'process_medium' // we could make it dependent on the number of files label 'openms' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_0' : - 'biocontainers/openms:2.9.1--h135471a_0' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(key), val(batch), val(metas), path(mzml_files), path(database)