view test-data/mapped_isotope_patterns.csv @ 0:7f84a8a5edde draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a

ids,rel.ids,mzs,RTs,Int,relationship,isotope pattern,charge
1,0,116.0705438,45.77042282,2170016768.0,bp,0,1
88,0,117.0736777,45.78758564,125652040.0,bp|isotope,0,1
501,0,231.1336731,46.18394843,25192232.0,potential bp,1,1
4429,0,232.136923,46.17671467,2635593.5,potential bp|isotope,1,1
2,1,104.1068297,40.8433086,1889171712.0,bp,0,1
106,1,105.110031,40.85338247,106019424.0,bp|isotope,0,1
2407,1,106.1108997,40.90054426,5238424.0,,,
3,2,118.0859982,43.58463793,1415609984.0,bp,0,1
168,2,119.0892369,43.60258524,78531288.0,bp|isotope,0,1
2015,2,120.0901826,43.60484775,6344767.5,,,
4,3,166.0860469,143.3213962,1390904576.0,bp,0,1
78,3,167.0891418,143.2932786,138503872.0,bp|isotope,0,1
999,3,331.1649213,143.2538931,14022061.0,potential bp,1,1
2582,3,168.0925106,143.1810971,4837916.5,,,
2954,3,168.0898248,143.5532971,4645736.0,,,
4377,3,332.1685031,143.2804967,2676938.75,potential bp|isotope,1,1
4398,3,188.0677845,143.21329,2658275.25,,,
5,4,132.1017446,89.38720215,1270735104.0,bp,0,1
146,4,133.1049242,89.37606661,87058072.0,bp|isotope,0,1
2169,4,134.1057823,89.54029901,5815301.5,,,
2262,4,263.1963533,89.4438151,5535454.0,,,
6,5,130.0497274,65.77235475,1004100672.0,bp,0,1
33,5,259.0923178,65.6674287,337794656.0,potential bp,1,1
247,5,131.0528786,65.7933134,57219324.0,bp|isotope,0,1
356,5,260.0955372,65.66021465,37322208.0,potential bp|isotope,1,1
1968,5,132.0537574,65.76488422,6497118.5,bp|isotope,0,1
2849,5,261.0966051,65.6782499,4349269.5,potential bp|isotope,1,1
8,6,118.0860855,53.11058084,880116864.0,bp,0,1
269,6,119.0893396,53.21094659,52531228.0,bp|isotope,0,1
3044,6,120.0902492,53.77402655,4017382.5,,,
9,7,276.1579103,337.0681207,792749696.0,bp,0,2
43,7,276.6590388,337.0572473,263166528.0,bp|isotope,0,2
305,7,277.1605616,337.0681214,45549260.0,bp|isotope,0,2
1330,7,551.3082988,337.0645472,10376464.0,,,
2515,7,277.6620576,337.0463591,4970442.5,bp|isotope,0,2
10,8,182.080964,67.3676442,752484736.0,bp,0,1
174,8,183.0841719,67.38618111,76511288.0,bp|isotope,0,1
3079,8,184.0848847,67.53592151,3977772.75,bp|isotope,0,1
19,9,132.101747,82.61404747,710873280.0,bp,0,1
362,9,133.1049652,82.606965,49374640.0,bp|isotope,0,1
90,10,116.0705223,63.45684304,40477056.0,bp,,
598,11,118.0861166,63.81497405,21994580.0,bp,,
992,12,116.0705281,93.01697292,14097951.0,bp,,
2759,13,117.0738156,64.05677567,2394117.0,bp,,
3460,14,166.0861174,344.7149229,3450380.75,bp,,
3512,15,166.0860978,383.7962018,3387522.25,bp,,
3849,16,363.1547787,67.76908366,3045993.25,bp,,
3897,17,166.0860711,333.6703601,3016967.75,bp,,