Mercurial > repos > recetox > qcxms_production_run

annotate test-data/mol.xyz @ 0:bf836aaeca19 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
author recetox
date Thu, 22 Feb 2024 08:41:32 +0000
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bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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2 Lindane
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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3 CL -2.3574740887 0.2795224786 1.4453580379
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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4 C -1.5060254335 -0.0564753152 -0.1808833480
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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5 C -0.7409992814 1.1908990145 -0.6060928106
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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6 C -0.6154388189 -1.2913844585 -0.1359211653
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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7 CL -0.4997346103 1.0723730326 -2.4801609516
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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8 C 0.6426193118 1.3751488924 0.0051864041
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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9 CL -1.5938731432 -2.7512128353 0.4462303221
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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10 C 0.6645445824 -1.0841370821 0.6675278544
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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11 CL 0.4618762434 2.1580321789 1.6895099878
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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12 C 1.4344482422 0.0744384378 0.0415960811
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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13 CL 1.6999230385 -2.6236054897 0.5561774969
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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14 CL 3.0750505924 0.3596521318 0.8505522013
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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15 H -2.3252866268 -0.2277424186 -0.8540474772
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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16 H -1.3395941257 2.0737268925 -0.4863004684
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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17 H -0.3587814867 -1.5482350588 -1.1510624886
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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18 H 1.1898183823 2.1143426895 -0.5496439934
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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19 H 0.4745289683 -0.9351251125 1.7152343988
bf836aaeca19 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
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20 H 1.6943985224 -0.1802178770 -0.9732601047