# HG changeset patch # User galaxyp # Date 1500073661 14400 # Node ID 372279190f47963056e7d5a2c6f2070496a9b5ad # Parent a46df1a240021e8760406275750421cacf05c0b7 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit daf6dfc513ede9b890125d9fff2c2657d834eea9 diff -r a46df1a24002 -r 372279190f47 OpenSwathWorkflow.xml --- a/OpenSwathWorkflow.xml Thu Apr 27 13:04:09 2017 -0400 +++ b/OpenSwathWorkflow.xml Fri Jul 14 19:07:41 2017 -0400 @@ -1,7 +1,7 @@ - + Complete workflow to run OpenSWATH OpenSwathWorkflow @@ -34,7 +34,10 @@ -out_features $param_out_features #end if #if $param_out_tsv: - -out_tsv "$param_out_tsv" + -out_tsv $param_out_tsv +#end if +#if $param_out_osw: + -out_osw $param_out_osw #end if #if $param_out_chrom: -out_chrom $param_out_chrom @@ -48,6 +51,9 @@ #if $param_ppm: -ppm #end if +#if $param_sonar: + -sonar +#end if #if $param_Scoring_stop_report_after_feature: -Scoring:stop_report_after_feature $param_Scoring_stop_report_after_feature #end if @@ -75,7 +81,12 @@ #end if #end if #if $param_Scoring_TransitionGroupPicker_recalculate_peaks: - -Scoring:TransitionGroupPicker:recalculate_peaks "$param_Scoring_TransitionGroupPicker_recalculate_peaks" + -Scoring:TransitionGroupPicker:recalculate_peaks + #if " " in str($param_Scoring_TransitionGroupPicker_recalculate_peaks): + "$param_Scoring_TransitionGroupPicker_recalculate_peaks" + #else + $param_Scoring_TransitionGroupPicker_recalculate_peaks + #end if #end if #if $param_Scoring_TransitionGroupPicker_recalculate_peaks_max_z: -Scoring:TransitionGroupPicker:recalculate_peaks_max_z $param_Scoring_TransitionGroupPicker_recalculate_peaks_max_z @@ -84,7 +95,12 @@ -Scoring:TransitionGroupPicker:minimal_quality $param_Scoring_TransitionGroupPicker_minimal_quality #end if #if $param_Scoring_TransitionGroupPicker_compute_peak_quality: - -Scoring:TransitionGroupPicker:compute_peak_quality "$param_Scoring_TransitionGroupPicker_compute_peak_quality" + -Scoring:TransitionGroupPicker:compute_peak_quality + #if " " in str($param_Scoring_TransitionGroupPicker_compute_peak_quality): + "$param_Scoring_TransitionGroupPicker_compute_peak_quality" + #else + $param_Scoring_TransitionGroupPicker_compute_peak_quality + #end if #end if #if $param_Scoring_TransitionGroupPicker_PeakPickerMRM_sgolay_frame_length: -Scoring:TransitionGroupPicker:PeakPickerMRM:sgolay_frame_length $param_Scoring_TransitionGroupPicker_PeakPickerMRM_sgolay_frame_length @@ -235,6 +251,12 @@ $adv_opts.param_mz_correction_function #end if #end if + #if $adv_opts.param_irt_mz_extraction_window: + -irt_mz_extraction_window $adv_opts.param_irt_mz_extraction_window +#end if + #if $adv_opts.param_ppm_irtwindow: + -ppm_irtwindow +#end if #if $adv_opts.param_tempDirectory: -tempDirectory "$adv_opts.param_tempDirectory" #end if @@ -252,12 +274,29 @@ #if $adv_opts.param_force: -force #end if + #if $adv_opts.param_Library_retentionTimeInterpretation: + -Library:retentionTimeInterpretation + #if " " in str($adv_opts.param_Library_retentionTimeInterpretation): + "$adv_opts.param_Library_retentionTimeInterpretation" + #else + $adv_opts.param_Library_retentionTimeInterpretation + #end if +#end if + #if $adv_opts.param_Library_override_group_label_check: + -Library:override_group_label_check +#end if + #if $adv_opts.param_Library_force_invalid_mods: + -Library:force_invalid_mods +#end if #if $adv_opts.param_Scoring_quantification_cutoff: -Scoring:quantification_cutoff $adv_opts.param_Scoring_quantification_cutoff #end if #if $adv_opts.param_Scoring_write_convex_hull: -Scoring:write_convex_hull #end if + #if $adv_opts.param_Scoring_TransitionGroupPicker_use_precursors: + -Scoring:TransitionGroupPicker:use_precursors +#end if #if $adv_opts.param_Scoring_Scores_use_shape_score: -Scoring:Scores:use_shape_score #if " " in str($adv_opts.param_Scoring_Scores_use_shape_score): @@ -333,6 +372,9 @@ #if $adv_opts.param_Scoring_Scores_use_ms1_correlation: -Scoring:Scores:use_ms1_correlation #end if + #if $adv_opts.param_Scoring_Scores_use_sonar_scores: + -Scoring:Scores:use_sonar_scores +#end if #if $adv_opts.param_Scoring_Scores_use_ms1_fullscan: -Scoring:Scores:use_ms1_fullscan #end if @@ -342,7 +384,7 @@ #end if - + @@ -350,24 +392,17 @@ - + - + - - - - - - - - + @@ -379,23 +414,15 @@ - - - - - - - + + + - - - - - - - + + + @@ -453,6 +480,7 @@ + @@ -463,6 +491,8 @@ + + @@ -477,8 +507,16 @@ + + + + + + + + @@ -511,17 +549,20 @@ - + + + + Complete workflow to run OpenSWATH diff -r a46df1a24002 -r 372279190f47 macros.xml --- a/macros.xml Thu Apr 27 13:04:09 2017 -0400 +++ b/macros.xml Fri Jul 14 19:07:41 2017 -0400 @@ -2,7 +2,7 @@ - openms + openms xtandem fido msgf_plus diff -r a46df1a24002 -r 372279190f47 readme.md --- a/readme.md Thu Apr 27 13:04:09 2017 -0400 +++ b/readme.md Fri Jul 14 19:07:41 2017 -0400 @@ -14,15 +14,29 @@ Generating OpenMS wrappers ========================== - * install OpenMS (you can do this automatically through the Tool Shed) + * install OpenMS (you can do this automatically through Conda) * create a folder called CTD - * inside of your new installed openms/bin folder, execute the following command: + * if you installed openms as a binary in a specific directory, execute the following command in the `openms/bin` directory: ```bash for binary in `ls`; do ./$binary -write_ctd /PATH/TO/YOUR/CTD; done; ``` - * `MetaProSIP.ctd` includes a not supported character: To use it, search for `²` and replace it (e.g. with `^2`). + * if there is no binary release (e.g. as with version 2.2), download and unpack the Conda package, find the `bin` folder and create a list of the tools as follow: + + ```bash + ls >> tools.txt + ``` + + * search for the `bin` folder of your conda environment containing OpenMS and do: + + ```bash + while read p; do + ./PATH/TO/BIN/$p -write_ctd /PATH/TO/YOUR/CTD; + done -
- - -
- - @@ -22,13 +16,17 @@ + + +
+ @@ -44,7 +42,6 @@ - @@ -62,12 +59,14 @@ + + @@ -78,6 +77,7 @@ +
@@ -154,9 +154,7 @@ - -