Mercurial > repos > chemteam > qiskit_xyz2pdb

comparison 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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-1:000000000000 0:7372df4e8513
1 16
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3 R 0.0 0.0 0.0
4 H 2.193931 2.193931 -2.193931
5 Y 4.387862 0.0 -4.387862
6 Y 2.193931 -2.193931 -6.581793
7 K 0.0 -4.387862 -4.387862
8 F 2.193931 -2.193931 -6.581793
9 N 4.387862 0.0 -4.387862
10 S 2.193931 2.193931 -2.193931
11 T 0.0 4.387862 -4.387862
12 G -2.193931 6.581793 -2.193931
13 R -4.387862 4.387862 -0.0
14 H -2.193931 2.193931 2.193931
15 Y 0.0 0.0 -0.0
16 H 2.193931 2.193931 -2.193931
17 Y 4.387862 0.0 -4.387862
18 Y 2.193931 2.193931 -2.193931