Mercurial > repos > recetox > qcxms_getres

comparison test-data/TMP.1_qcxms_in.txt @ 0:ef51824f6d04 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:44 +0000
parents
children 89b026d67e9f
comparison
equal deleted inserted replaced
-1:000000000000 0:ef51824f6d04
1
2 xtb2
3 ntraj 2
4 tmax 20.0
5 tinit 500.0
6 ieeatm 0.6
7