# HG changeset patch # User recetox # Date 1700664126 0 # Node ID 7b999731eb7ff97f233d641967478f0e607b9784 # Parent 38fb5795651a9cf348f8c697497af70cb0c697db planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71 diff -r 38fb5795651a -r 7b999731eb7f test-data/subsetting/identifier.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/subsetting/identifier.csv Wed Nov 22 14:42:06 2023 +0000 @@ -0,0 +1,4 @@ +COMPOUND_NAME +C001 +C002 +C004 \ No newline at end of file diff -r 38fb5795651a -r 7b999731eb7f test-data/subsetting/subsetting_output.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/subsetting/subsetting_output.msp Wed Nov 22 14:42:06 2023 +0000 @@ -0,0 +1,139 @@ +IONMODE: Negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: -1 +TOOL_USED: matchms +NUM PEAKS: 57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 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+SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 +TOOL_USED: matchms +NUM PEAKS: 24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 + diff -r 38fb5795651a -r 7b999731eb7f test-data/subsetting/subsetting_output2.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/subsetting/subsetting_output2.msp Wed Nov 22 14:42:06 2023 +0000 @@ -0,0 +1,60 @@ +IONMODE: Negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 483.67 +TOOL_USED: matchms +NUM PEAKS: 26 +265.2529 11366224.0 +266.2564 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