Mercurial > repos > tduigou > retropath2
comparison retropath2.xml @ 4:9c8ac9980bd6 draft
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
| author | tduigou |
|---|---|
| date | Tue, 08 Feb 2022 11:09:41 +0000 |
| parents | 8e56fc458ca5 |
| children | d31587621543 |
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| 3:8e56fc458ca5 | 4:9c8ac9980bd6 |
|---|---|
| 26 --dmin '$adv.dmin' | 26 --dmin '$adv.dmin' |
| 27 --dmax '$adv.dmax' | 27 --dmax '$adv.dmax' |
| 28 --mwmax_source '$adv.mwmax_source' | 28 --mwmax_source '$adv.mwmax_source' |
| 29 --timeout '$adv.timeout' && | 29 --timeout '$adv.timeout' && |
| 30 if compgen -G 'out/*_scope.csv' > /dev/null; then | 30 if compgen -G 'out/*_scope.csv' > /dev/null; then |
| 31 cp 'out/*_scope.csv' '$Reaction_Network'; | 31 cp out/*_scope.csv '$Reaction_Network'; |
| 32 else | 32 else |
| 33 cp 'out/results.csv' '$Reaction_Network'; | 33 cp out/results.csv '$Reaction_Network'; |
| 34 fi | 34 fi |
| 35 ]]></command> | 35 ]]></command> |
| 36 <inputs> | 36 <inputs> |
| 37 <param name="rulesfile" type="data" format="csv,tar" label="Rules File"/> | 37 <param name="rulesfile" type="data" format="csv,tar" label="Rules File"/> |
| 38 <param name="sinkfile" type="data" format="csv" label="Sink File"/> | 38 <param name="sinkfile" type="data" format="csv" label="Sink File"/> |
| 68 <data name="Reaction_Network" format="csv" label="${tool.name}" /> | 68 <data name="Reaction_Network" format="csv" label="${tool.name}" /> |
| 69 </outputs> | 69 </outputs> |
| 70 <tests> | 70 <tests> |
| 71 <test> | 71 <test> |
| 72 <!-- test 1: check if identical outputs are produced with default parameters --> | 72 <!-- test 1: check if identical outputs are produced with default parameters --> |
| 73 <param name="rulesfile" value="rules.csv.gz" /> | 73 <param name="rulesfile" value="rules.csv" /> |
| 74 <param name="sinkfile" value="sink.csv" /> | 74 <param name="sinkfile" value="sink.csv" /> |
| 75 <param name="source_inchi" value="InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2" /> | 75 <param name="source_inchi" value="InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2" /> |
| 76 <output name="Reaction_Network" file="results_retropath2.csv" ftype="csv" compare="diff"/> | 76 <output name="Reaction_Network" file="results_retropath2.csv" ftype="csv" compare="diff"/> |
| 77 </test> | 77 </test> |
| 78 </tests> | 78 </tests> |