Mercurial > repos > chemteam > qiskit_xyz2pdb

diff test-data/structure_input.xyz @ 0:7372df4e8513 draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
author chemteam
date Wed, 05 Jun 2024 20:06:27 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/structure_input.xyz	Wed Jun 05 20:06:27 2024 +0000
@@ -0,0 +1,18 @@
+16
+
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+Y 4.387862 0.0 -4.387862
+Y 2.193931 -2.193931 -6.581793
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+F 2.193931 -2.193931 -6.581793
+N 4.387862 0.0 -4.387862
+S 2.193931 2.193931 -2.193931
+T 0.0 4.387862 -4.387862
+G -2.193931 6.581793 -2.193931
+R -4.387862 4.387862 -0.0
+H -2.193931 2.193931 2.193931
+Y 0.0 0.0 -0.0
+H 2.193931 2.193931 -2.193931
+Y 4.387862 0.0 -4.387862
+Y 2.193931 2.193931 -2.193931