# HG changeset patch # User recetox # Date 1706102792 0 # Node ID e7eff0c9baa3f8c09f9428a34bf265b38d78d4f6 # Parent ae66b58846cdee38abe31a43a67974eef3cd4662 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit c6bc00f50c232c1c7cbb2e6f838c14a0c1c20e05 diff -r ae66b58846cd -r e7eff0c9baa3 macros.xml --- a/macros.xml Fri Dec 01 09:23:21 2023 +0000 +++ b/macros.xml Wed Jan 24 13:26:32 2024 +0000 @@ -2,7 +2,7 @@ v3.5.2 - recetox/recetox-msfinder:v3.5.2-rcx1 + recetox/recetox-msfinder:v3.5.2-rcx2 @@ -31,7 +31,7 @@ - @@ -39,20 +39,38 @@ - + + + + + + + + + + - + + + + + + + + + + + + + @@ -74,7 +92,7 @@ FORMULA, PRECURSORMZ and SMILES (or INCHI) metadata entries are required to be present in the input mass spectral library file. Each spectrum has to be separated by a single blank line. - For detailed documentation of the tool please visit https://mtbinfo-team.github.io/mtbinfo.github.io/MS-FINDER/tutorial + For detailed documentation of the tool please visit https://systemsomicslab.github.io/mtbinfo.github.io/MS-FINDER/tutorial ]]> diff -r ae66b58846cd -r e7eff0c9baa3 recetox_msfinder.xml --- a/recetox_msfinder.xml Fri Dec 01 09:23:21 2023 +0000 +++ b/recetox_msfinder.xml Wed Jan 24 13:26:32 2024 +0000 @@ -1,4 +1,4 @@ - + Annotation of fragment peaks in mass spectral libraries. macros.xml @@ -7,13 +7,13 @@ - + @@ -36,16 +36,25 @@ "IsUseCcsForFilteringCandidates=True" \ "CcsToleranceForStructureElucidation=10" \ "CanExcuteMS2AdductSearch=False" \ - "IsUseXlogpPrediction=False" >MSFINDER.INI + "IsUseXlogpPrediction=False" \ + "ElementProbabilityCheck=$ElementProbabilityCheck" \ + "IsotopicAbundanceTolerance=$IsotopicAbundanceTolerance" \ + "TreeDepth=$TreeDepth" \ + "$element_ratio_check" \ + "IsUseEiFragmentDB=$IsUseEiFragmentDB" >MSFINDER.INI + + #set element_selected = "\n".join([str($element) for $element in str($element_selection_option).split(",")]) + printf "%s\n" "$element_selected" >> MSFINDER.INI - + + + @@ -61,6 +70,15 @@ + + + + + + + + + diff -r ae66b58846cd -r e7eff0c9baa3 test-data/log_smiles.smi --- a/test-data/log_smiles.smi Fri Dec 01 09:23:21 2023 +0000 +++ b/test-data/log_smiles.smi Wed Jan 24 13:26:32 2024 +0000 @@ -1,1 +1,2 @@ +smiles Cl[Si]1Oc2ccccc2O1.[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Fe] diff -r ae66b58846cd -r e7eff0c9baa3 test-data/test2_out.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2_out.msp Wed Jan 24 13:26:32 2024 +0000 @@ -0,0 +1,105 @@ +NAME: Acetylserotonin_2TMS isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2520.736 +PRECURSORMZ: 362.18381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H30N2O2Si2 +INCHIKEY: BITJWWNGDAOCJT-UHFFFAOYSA-N +INCHI: +SMILES: C[Si](C)(C)Oc1cc2c(cc1)n(cc2CC\N=C(/C)O)[Si](C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70 +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 84 +73.04681 6882 "Theoretical m/z 73.046802, Mass diff 0 (0.11 ppm), SMILES C[Si](C)C, Annotation [C3H10Si-H]+, Rule of HR True" +74.04642 3441 +76.01821 5005 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.02173 4634 +78.03387 2401 +78.91781 4925 +79.04164 36910 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N" +80.91575 12768 +81.06992 1588 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" +89.03854 1372 "Theoretical m/z 89.041721, Mass diff 0.003 (35.73 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi-H]+, Rule of HR True" +91.05424 1324 "Theoretical m/z 91.057371, Mass diff 0.003 (34.39 ppm), SMILES O[Si](C)(C)C, Annotation [C3H10OSi+H]+, Rule of HR True" +92.06213 3591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.03666 8343 "Theoretical m/z 93.03404, Mass diff -0.003 (0 ppm), Formula C6H5O" +94.93144 2656 +95.04466 8498 "Theoretical m/z 95.04969, Mass diff 0.004 (0 ppm), Formula C6H7O" +95.93922 1565 +103.05418 2844 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06204 1384 +105.06992 2211 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.89473 3073 +106.94908 3532 +108.94706 3679 "Theoretical m/z 108.956593, Mass diff 0.009 (0 ppm), Formula C3HOSi2" +111.04412 1592 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.03857 1585 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05422 7216 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +120.05695 3247 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +120.94707 4091 "Theoretical m/z 120.956593, Mass diff 0.009 (0 ppm), Formula C4HOSi2" +120.96468 3380 "Theoretical m/z 120.967826, Mass diff 0.003 (0 ppm), Formula C3HN2Si2" +122.06804 4192 "Theoretical m/z 122.073165, Mass diff 0.005 (0 ppm), Formula C8H10O" +123.93423 1315 "Theoretical m/z 123.943682, Mass diff 0.009 (0 ppm), Formula C3O2Si2" +124.94194 4725 "Theoretical m/z 124.951507, Mass diff 0.009 (0 ppm), Formula C3HO2Si2" +127.02392 3504 "Theoretical m/z 127.021531, Mass diff -0.003 (0 ppm), Formula C5H7O2Si" +129.06982 2726 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.06831 4067 "Theoretical m/z 130.065128, Mass diff 0.003 (24.46 ppm), SMILES C1=CC=C2C(=C1)NCC2C, Annotation [C9H9N-H]+, Rule of HR True" +141.06976 3435 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.06465 1876 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.06238 3354 "Theoretical m/z 149.060255, Mass diff -0.003 (0 ppm), Formula C9H9O2" +152.06189 6328 "Theoretical m/z 152.071154, Mass diff 0.009 (0 ppm), Formula C8H10NO2" +164.94904 1697 "Theoretical m/z 164.957655, Mass diff 0.008 (0 ppm), Formula C4HN2O2Si2" +167.05533 3051 "Theoretical m/z 167.060378, Mass diff 0.005 (30.22 ppm), SMILES N(=C)CCC2CNC1=CC=CC=C12, Annotation [C11H12N2-5H]+, Rule of HR True" +170.0343 2446 "Theoretical m/z 170.042052, Mass diff 0.008 (45.59 ppm), SMILES C1=CC=C2C(=C1)CCN2[Si](C)C, Annotation [C10H13NSi-5H]+, Rule of HR True" +171.95171 10548 "Theoretical m/z 171.943682, Mass diff -0.009 (0 ppm), Formula C7O2Si2" +172.95517 1555 +173.94968 10065 "Theoretical m/z 173.946756, Mass diff -0.003 (0 ppm), Formula C6NO2Si2" +174.95305 1284 +178.07762 1953 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.08034 6206 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.08812 6315 "Theoretical m/z 184.097778, Mass diff 0.009 (0 ppm), Formula C8H18NSi2" +185.09143 2274 +192.98021 1819 "Theoretical m/z 192.985814, Mass diff 0.005 (0 ppm), Formula C10HN2OSi" +194.07246 1646 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +197.97484 2121 "Theoretical m/z 197.980001, Mass diff 0.005 (0 ppm), Formula C13NSi" +198.97534 5042 "Theoretical m/z 198.978391, Mass diff 0.003 (0 ppm), Formula C8H3N2OSi2" +204.08408 1545 "Theoretical m/z 204.083912, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C2NCCC2(=C1))[Si](C)(C)C, Annotation [C11H15NOSi-H]+, Rule of HR True" +208.03126 3799 "Theoretical m/z 208.025007, Mass diff -0.007 (0 ppm), Formula C8H10NO2Si2" +209.01154 5448 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" +210.99068 3675 "Theoretical m/z 210.996379, Mass diff 0.005 (0 ppm), Formula C10H3N2O2Si" +211.06046 5392 "Theoretical m/z 211.061058, Mass diff 0 (0 ppm), Formula C9H15O2Si2" +214.10466 3080 "Theoretical m/z 214.104654, Mass diff 0 (0.03 ppm), SMILES C1=CC=C2C(=C1)C(CN2[Si](C)(C)C)CC, Annotation [C13H19NSi-3H]+, Rule of HR True" +220.07869 6462 "Theoretical m/z 220.07938, Mass diff 0 (0 ppm), Formula C11H14NO2Si" +226.0417 4848 "Theoretical m/z 226.050827, Mass diff 0.009 (0 ppm), Formula C12H12NSi2" +227.02208 14828 "Theoretical m/z 227.024538, Mass diff 0.002 (0 ppm), Formula C15H3N2O" +230.00099 2388 "Theoretical m/z 230.003074, Mass diff 0.002 (0 ppm), Formula C18N" +230.09961 2241 "Theoretical m/z 230.099573, Mass diff 0 (0.16 ppm), SMILES O(C1=CC=C2NCC(C2(=C1))CC)[Si](C)(C)C, Annotation [C13H19NOSi-3H]+, Rule of HR True" +240.94661 1761 "Theoretical m/z 240.956593, Mass diff 0.009 (0 ppm), Formula C14HOSi2" +254.96269 2484 "Theoretical m/z 254.972243, Mass diff 0.009 (0 ppm), Formula C15H3OSi2" +257.06641 1341 "Theoretical m/z 257.074096, Mass diff 0.008 (29.9 ppm), SMILES OC(=NCCC2CNC1=CC=C(O[Si]C)C=C12)C, Annotation [C13H18N2O2Si-5H]+, Rule of HR True" +273.14221 1338 "Theoretical m/z 273.141773, Mass diff 0 (1.6 ppm), SMILES OC(=NCCC2CN(C1=CC=CC=C12)[Si](C)(C)C)C, Annotation [C15H22N2OSi-H]+, Rule of HR True" +288.12326 15718 "Theoretical m/z 288.123437, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C2C(=C1)C(CN2[Si](C)(C)C)CC)[Si](C)C, Annotation [C15H25NOSi2-3H]+, Rule of HR True" +289.12668 5715 +290.13898 125444 "Theoretical m/z 290.139087, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=C2C(=C1)C(CN2[Si](C)(C)C)C)[Si](C)(C)C, Annotation [C15H25NOSi2-H]+, Rule of HR True" +291.14282 16150 +292.1355 12595 +293.13925 1290 "Theoretical m/z 293.139308, Mass diff 0 (0 ppm), Formula C15H25O2Si2" +302.1391 2508 "Theoretical m/z 302.139642, Mass diff 0 (0 ppm), Formula C16H24NOSi2" +303.14676 109060 "Theoretical m/z 303.146918, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C2C(=C1)C(CN2[Si](C)(C)C)CC)[Si](C)(C)C, Annotation [C16H27NOSi2-2H]+, Rule of HR False" +304.1492 19700 +305.143 7792 +306.13388 4148 "Theoretical m/z 306.134557, Mass diff 0 (0 ppm), Formula C15H24NO2Si2" +328.98126 2010 +345.1445 7128 "Theoretical m/z 345.145456, Mass diff 0 (0 ppm), Formula C17H25N2O2Si2" +360.16812 2877 +362.18381 10542 "Theoretical m/z 362.184022, Mass diff 0 (0.58 ppm), SMILES OC(=NCCC2CN(C1=CC=C(O[Si](C)(C)C)C=C12)[Si](C)(C)C)C, Annotation [C18H30N2O2Si2]+, Rule of HR False" +363.18671 4306 +