Mercurial > repos > recetox > qcxms_production_run

annotate test-data/TMP.1_qcxms_in.txt @ 5:cbe34f060712 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 384b9f232ce56d35cc16cbf0e499c5e1be683933
author recetox
date Tue, 15 Apr 2025 12:33:29 +0000
parents 356f7916ac07
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
1
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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2 xtb2
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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3 ntraj 2
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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4 tmax 20.0
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
diff changeset
5 tinit 500.0
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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6 ieeatm 0.6
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356f7916ac07 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
recetox
parents: 2
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7 tstep 0.5
356f7916ac07 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
recetox
parents: 2
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8 etemp 5000
2
b566b27247f7 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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9