Mercurial > repos > recetox > qcxms_getres

diff test-data/TMP.1_start_xyz.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
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/TMP.1_start_xyz.txt	Fri Mar 08 10:55:44 2024 +0000
@@ -0,0 +1,8 @@
+6
+6325
+C           -0.59857822001968       -0.02215985716365        0.13568410610374
+C            0.61205863904343       -0.05505705225983       -0.22393772541246
+H           -1.05122375889205        0.99067995917981        0.32453382107060
+H           -1.32624440512690       -0.87343794346470        0.13238115658175
+H            1.30113828028591        0.80217555351015       -0.27588079204055
+H            1.17175212384004       -1.04560876534258       -0.26477384393492