changeset 5:8cacb4b6edbd draft

planemo upload for repository https://github.com/brsynth/icfree-ml commit 89b220357cba84350590ce79306440e78df97be5-dirty
author tduigou
date Fri, 22 Nov 2024 11:37:19 +0000
parents 5d3a54198bf9
children e76c8e7feffb
files macros.xml test-data/calibrator.extractor_output.1.csv test-data/calibrator.input.initial_data.csv test-data/calibrator.input.ref.csv test-data/calibrator.input.sampling.csv test-data/calibrator.input.sampling.tsv test-data/calibrator.output.1.png test-data/calibrator.output.2.csv test-data/calibrator.output.2.png test-data/calibrator.output.calibrated.1.csv test-data/calibrator.output.calibrated.2.csv test-data/calibrator.output.extractor.1.csv test-data/calibrator.output.extractor.2.csv
diffstat 13 files changed, 1982 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Thu Sep 12 06:54:37 2024 +0000
+++ b/macros.xml	Fri Nov 22 11:37:19 2024 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">2.4.0</token>
+    <token name="@TOOL_VERSION@">2.5.2</token>
     <token name="@VERSION_SUFFIX@">0</token>
     <xml name="requirements">
         <requirements>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.extractor_output.1.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,343 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.input.initial_data.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,145 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.input.ref.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,58 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.input.sampling.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,343 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.input.sampling.tsv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,343 @@
+	Mg-glutamate	K-glutamate	Spermidine	3-PGA	NTP	HEPES	Amino acid	DNA 1	DNA 2	PEG-8000
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+1	131.3	350.0	78.78	225.04	75.72	262.5	875.2	239.478	1232.55	524.8000000000001
+2	52.52000000000001	210.0	131.3	112.52	50.48	262.5	1094.0	239.478	1485.0	524.8000000000001
+3	105.04000000000002	280.0	105.04000000000002	225.04	50.48	262.5	1094.0	960.78	1485.0	524.8000000000001
+4	105.04000000000002	210.0	105.04000000000002	281.3	126.2	262.5	1094.0	717.0	994.95	262.40000000000003
+5	52.52000000000001	350.0	131.3	168.78	50.48	262.5	875.2	473.22	1232.55	262.40000000000003
+6	105.04000000000002	350.0	105.04000000000002	168.78	75.72	262.5	1094.0	717.0	994.95	0.0
+7	52.52000000000001	280.0	105.04000000000002	225.04	100.96	262.5	875.2	473.22	1232.55	1049.6
+8	26.260000000000005	210.0	78.78	281.3	100.96	262.5	656.4	717.0	1485.0	262.40000000000003
+9	78.78	140.0	131.3	225.04	126.2	262.5	1094.0	960.78	994.95	262.40000000000003
+10	78.78	280.0	105.04000000000002	112.52	100.96	262.5	875.2	473.22	1232.55	787.1999999999999
+11	131.3	350.0	0.0	112.52	25.24	262.5	1094.0	1434.0	1485.0	787.1999999999999
+12	78.78	70.0	131.3	225.04	75.72	262.5	875.2	717.0	1232.55	524.8000000000001
+13	78.78	280.0	78.78	281.3	75.72	262.5	1094.0	717.0	994.95	787.1999999999999
+14	26.260000000000005	280.0	105.04000000000002	225.04	100.96	262.5	656.4	239.478	994.95	787.1999999999999
+15	131.3	210.0	0.0	281.3	0.0	262.5	875.2	473.22	1485.0	524.8000000000001
+16	105.04000000000002	70.0	52.52000000000001	281.3	100.96	262.5	656.4	717.0	1485.0	524.8000000000001
+17	78.78	140.0	78.78	281.3	126.2	262.5	218.8	473.22	1485.0	262.40000000000003
+18	131.3	210.0	0.0	281.3	50.48	262.5	875.2	239.478	994.95	524.8000000000001
+19	78.78	0.0	131.3	281.3	126.2	262.5	656.4	473.22	1485.0	524.8000000000001
+20	78.78	350.0	131.3	168.78	50.48	262.5	656.4	960.78	1485.0	524.8000000000001
+21	105.04000000000002	350.0	0.0	281.3	126.2	262.5	1094.0	239.478	1232.55	787.1999999999999
+22	52.52000000000001	350.0	78.78	225.04	0.0	262.5	875.2	239.478	1485.0	787.1999999999999
+23	105.04000000000002	280.0	78.78	225.04	25.24	262.5	1094.0	717.0	1232.55	787.1999999999999
+24	52.52000000000001	350.0	0.0	112.52	50.48	262.5	656.4	473.22	1485.0	0.0
+25	105.04000000000002	280.0	0.0	225.04	100.96	262.5	1094.0	1434.0	1485.0	1049.6
+26	105.04000000000002	140.0	105.04000000000002	281.3	100.96	262.5	875.2	717.0	1232.55	1049.6
+27	131.3	0.0	105.04000000000002	225.04	126.2	262.5	875.2	717.0	1485.0	787.1999999999999
+28	0.0	140.0	131.3	168.78	50.48	262.5	875.2	473.22	1485.0	524.8000000000001
+29	26.260000000000005	140.0	131.3	112.52	50.48	262.5	1094.0	473.22	1232.55	0.0
+30	131.3	140.0	131.3	112.52	126.2	262.5	1094.0	239.478	994.95	1049.6
+31	105.04000000000002	350.0	26.260000000000005	56.260000000000005	100.96	262.5	656.4	960.78	1485.0	262.40000000000003
+32	131.3	350.0	0.0	56.260000000000005	100.96	262.5	437.6	960.78	1485.0	787.1999999999999
+33	26.260000000000005	280.0	131.3	168.78	75.72	262.5	875.2	1190.22	1485.0	787.1999999999999
+34	131.3	350.0	131.3	168.78	75.72	262.5	1094.0	717.0	742.5	787.1999999999999
+35	78.78	350.0	131.3	56.260000000000005	100.96	262.5	437.6	473.22	1485.0	524.8000000000001
+36	78.78	280.0	26.260000000000005	281.3	75.72	262.5	656.4	717.0	1232.55	787.1999999999999
+37	131.3	350.0	52.52000000000001	0.0	75.72	262.5	875.2	473.22	1232.55	0.0
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+39	105.04000000000002	0.0	78.78	281.3	50.48	262.5	875.2	239.478	1232.55	524.8000000000001
+40	0.0	350.0	0.0	225.04	75.72	262.5	875.2	960.78	1485.0	1049.6
+41	78.78	350.0	131.3	168.78	126.2	262.5	1094.0	717.0	994.95	1049.6
+42	131.3	210.0	131.3	56.260000000000005	50.48	262.5	1094.0	960.78	1232.55	262.40000000000003
+43	52.52000000000001	280.0	52.52000000000001	225.04	126.2	262.5	875.2	1434.0	1485.0	787.1999999999999
+44	105.04000000000002	280.0	52.52000000000001	112.52	75.72	262.5	437.6	239.478	1485.0	1049.6
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+46	105.04000000000002	280.0	131.3	112.52	50.48	262.5	1094.0	473.22	490.05	0.0
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+49	131.3	210.0	105.04000000000002	225.04	50.48	262.5	875.2	1190.22	994.95	0.0
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+51	105.0	280.0	105.0	225.0	100.0	262.5	875.0	1435.0	1485.0	1050.0
+52	130.0	140.0	130.0	280.0	100.0	262.5	1095.0	240.0	490.0	262.5
+53	25.0	140.0	52.5	55.0	100.0	262.5	1095.0	472.5	1232.5	0.0
+54	130.0	350.0	0.0	112.5	50.0	262.5	655.0	960.0	1485.0	1050.0
+55	52.5	210.0	130.0	225.0	75.0	262.5	1095.0	240.0	1232.5	525.0
+56	25.0	280.0	52.5	225.0	75.0	262.5	875.0	472.5	1232.5	262.5
+57	105.04000000000002	350.0	52.52000000000001	168.78	100.96	262.5	1094.0	239.478	1485.0	524.8000000000001
+58	131.3	350.0	78.78	225.04	75.72	262.5	875.2	239.478	1232.55	524.8000000000001
+59	52.52000000000001	210.0	131.3	112.52	50.48	262.5	1094.0	239.478	1485.0	524.8000000000001
+60	105.04000000000002	280.0	105.04000000000002	225.04	50.48	262.5	1094.0	960.78	1485.0	524.8000000000001
+61	105.04000000000002	210.0	105.04000000000002	281.3	126.2	262.5	1094.0	717.0	994.95	262.40000000000003
+62	52.52000000000001	350.0	131.3	168.78	50.48	262.5	875.2	473.22	1232.55	262.40000000000003
+63	105.04000000000002	350.0	105.04000000000002	168.78	75.72	262.5	1094.0	717.0	994.95	0.0
+64	52.52000000000001	280.0	105.04000000000002	225.04	100.96	262.5	875.2	473.22	1232.55	1049.6
+65	26.260000000000005	210.0	78.78	281.3	100.96	262.5	656.4	717.0	1485.0	262.40000000000003
+66	78.78	140.0	131.3	225.04	126.2	262.5	1094.0	960.78	994.95	262.40000000000003
+67	78.78	280.0	105.04000000000002	112.52	100.96	262.5	875.2	473.22	1232.55	787.1999999999999
+68	131.3	350.0	0.0	112.52	25.24	262.5	1094.0	1434.0	1485.0	787.1999999999999
+69	78.78	70.0	131.3	225.04	75.72	262.5	875.2	717.0	1232.55	524.8000000000001
+70	78.78	280.0	78.78	281.3	75.72	262.5	1094.0	717.0	994.95	787.1999999999999
+71	26.260000000000005	280.0	105.04000000000002	225.04	100.96	262.5	656.4	239.478	994.95	787.1999999999999
+72	131.3	210.0	0.0	281.3	0.0	262.5	875.2	473.22	1485.0	524.8000000000001
+73	105.04000000000002	70.0	52.52000000000001	281.3	100.96	262.5	656.4	717.0	1485.0	524.8000000000001
+74	78.78	140.0	78.78	281.3	126.2	262.5	218.8	473.22	1485.0	262.40000000000003
+75	131.3	210.0	0.0	281.3	50.48	262.5	875.2	239.478	994.95	524.8000000000001
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+131.3,350.0,78.78,225.04,75.72,262.5,875.2,239.478,1232.55,524.8000000000001,8700,8700.0,1.0,1.0,1.3320847063448236,1.3320847063448236
+52.52000000000001,210.0,131.3,112.52,50.48,262.5,1094.0,239.478,1485.0,524.8000000000001,3278,3278.0,1.1975947521865888,1.1975947521865888,0.607138536373335,0.607138536373335
+105.04000000000002,280.0,105.04000000000002,225.04,50.48,262.5,1094.0,960.78,1485.0,524.8000000000001,20109,20109.0,0.5842201166180758,0.5842201166180758,2.8575201274449187,2.8575201274449187
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+52.52000000000001,350.0,131.3,168.78,50.48,262.5,875.2,473.22,1232.55,262.40000000000003,22981,22981.0,0.47955539358600585,0.47955539358600585,3.241519647946231,3.241519647946231
+105.04000000000002,350.0,105.04000000000002,168.78,75.72,262.5,1094.0,717.0,994.95,0.0,22786,22786.0,0.4866618075801749,0.4866618075801749,3.215447257104394,3.215447257104394
+52.52000000000001,280.0,105.04000000000002,225.04,100.96,262.5,875.2,473.22,1232.55,1049.6,27675,27675.0,0.30849125364431484,0.30849125364431484,3.869128892108195,3.869128892108195
+26.260000000000005,210.0,78.78,281.3,100.96,262.5,656.4,717.0,1485.0,262.40000000000003,30810,30810.0,0.19424198250728864,0.19424198250728864,4.288292714103882,4.288292714103882
+78.78,140.0,131.3,225.04,126.2,262.5,1094.0,960.78,994.95,262.40000000000003,16034,16034.0,0.7327259475218659,0.7327259475218659,2.312674011134735,2.312674011134735
+78.78,280.0,105.04000000000002,112.52,100.96,262.5,875.2,473.22,1232.55,787.1999999999999,22414,22414.0,0.5002186588921282,0.5002186588921282,3.165709157652274,3.165709157652274
+131.3,350.0,0.0,112.52,25.24,262.5,1094.0,1434.0,1485.0,787.1999999999999,5780,5780.0,1.1064139941690962,1.1064139941690962,0.9416673665593667,0.9416673665593667
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+78.78,280.0,78.78,281.3,75.72,262.5,1094.0,717.0,994.95,787.1999999999999,15814,15814.0,0.7407434402332361,0.7407434402332361,2.283259006082406,2.283259006082406
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+78.78,350.0,131.3,168.78,50.48,262.5,656.4,960.78,1485.0,524.8000000000001,15313,15313.0,0.7590014577259475,0.7590014577259475,2.2162730173041476,2.2162730173041476
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+52.52000000000001,350.0,78.78,225.04,0.0,262.5,875.2,239.478,1485.0,787.1999999999999,3385,3385.0,1.193695335276968,1.193695335276968,0.6214449251942407,0.6214449251942407
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+52.52000000000001,350.0,0.0,112.52,50.48,262.5,656.4,473.22,1485.0,0.0,23438,23438.0,0.4629008746355685,0.4629008746355685,3.302622635714023,3.302622635714023
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+105.04000000000002,140.0,105.04000000000002,281.3,100.96,262.5,875.2,717.0,1232.55,1049.6,25935,25935.0,0.37190233236151604,0.37190233236151604,3.636482943057957,3.636482943057957
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+0.0,140.0,131.3,168.78,50.48,262.5,875.2,473.22,1485.0,524.8000000000001,27304,27304.0,0.3220116618075802,0.3220116618075802,3.819524497224495,3.819524497224495
+26.260000000000005,140.0,131.3,112.52,50.48,262.5,1094.0,473.22,1232.55,0.0,8048,8048.0,1.0237609329446065,1.0237609329446065,1.244909327735194,1.244909327735194
+131.3,140.0,131.3,112.52,126.2,262.5,1094.0,239.478,994.95,1049.6,3780,3780.0,1.1793002915451896,1.1793002915451896,0.6742582297200128,0.6742582297200128
+105.04000000000002,350.0,26.260000000000005,56.260000000000005,100.96,262.5,656.4,960.78,1485.0,262.40000000000003,23554,23554.0,0.4586734693877551,0.4586734693877551,3.3181323656507056,3.3181323656507056
+131.3,350.0,0.0,56.260000000000005,100.96,262.5,437.6,960.78,1485.0,787.1999999999999,5965,5965.0,1.0996720116618075,1.0996720116618075,0.9664027117170075,0.9664027117170075
+26.260000000000005,280.0,131.3,168.78,75.72,262.5,875.2,1190.22,1485.0,787.1999999999999,9646,9646.0,0.9655247813411079,0.9655247813411079,1.458569228069838,1.458569228069838
+131.3,350.0,131.3,168.78,75.72,262.5,1094.0,717.0,742.5,787.1999999999999,7498,7498.0,1.0438046647230321,1.0438046647230321,1.1713718151043717,1.1713718151043717
+78.78,350.0,131.3,56.260000000000005,100.96,262.5,437.6,473.22,1485.0,524.8000000000001,5456,5456.0,1.1182215743440234,1.1182215743440234,0.8983470863913912,0.8983470863913912
+78.78,280.0,26.260000000000005,281.3,75.72,262.5,656.4,717.0,1232.55,787.1999999999999,17492,17492.0,0.6795918367346939,0.6795918367346939,2.5076152718906237,2.5076152718906237
+131.3,350.0,52.52000000000001,0.0,75.72,262.5,875.2,473.22,1232.55,0.0,2873,2873.0,1.212354227405248,1.212354227405248,0.5529881861633656,0.5529881861633656
+131.3,210.0,0.0,225.04,100.96,262.5,1094.0,960.78,1232.55,524.8000000000001,5196,5196.0,1.1276967930029154,1.1276967930029154,0.8635838986022755,0.8635838986022755
+105.04000000000002,0.0,78.78,281.3,50.48,262.5,875.2,239.478,1232.55,524.8000000000001,5160,5160.0,1.129008746355685,1.129008746355685,0.8587705341391674,0.8587705341391674
+0.0,350.0,0.0,225.04,75.72,262.5,875.2,960.78,1485.0,1049.6,9321,9321.0,0.977368804664723,0.977368804664723,1.4151152433334433,1.4151152433334433
+78.78,350.0,131.3,168.78,126.2,262.5,1094.0,717.0,994.95,1049.6,3344,3344.0,1.195189504373178,1.195189504373178,0.6159630378890331,0.6159630378890331
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+105.04000000000002,280.0,131.3,112.52,50.48,262.5,1094.0,473.22,490.05,0.0,3292,3292.0,1.1970845481049563,1.1970845481049563,0.6090104003312096,0.6090104003312096
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+105.0,280.0,105.0,225.0,100.0,262.5,875.0,1435.0,1485.0,1050.0,8456,8456.0,1.0088921282798833,1.0088921282798833,1.2994607916504228,1.2994607916504228
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+25.0,140.0,52.5,55.0,100.0,262.5,1095.0,472.5,1232.5,0.0,2079,2079.0,1.2412900874635568,1.2412900874635568,0.44682675883814227,0.44682675883814227
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.output.calibrated.2.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,21 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.output.extractor.1.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,343 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/calibrator.output.extractor.2.csv	Fri Nov 22 11:37:19 2024 +0000
@@ -0,0 +1,21 @@
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