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update test data
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@ale94mleon
ale94mleon committed Dec 15, 2023
1 parent f87a652 commit 021cdd4
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Showing 5 changed files with 7,607 additions and 5,849 deletions.
12 changes: 6 additions & 6 deletions src/moldrug/data/6lu7/box.yml
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boxcenter:
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boxsize:
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2 changes: 1 addition & 1 deletion src/moldrug/data/6lu7/ligand.smi
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(O)C1CC(C)ON1)C(C)C)C(=O)N[C@H](CC[C@H](O)OCC1CCCCC1)C[C@@H]1CCNC1O
OCc1ccccc1
68 changes: 19 additions & 49 deletions src/moldrug/data/6lu7/ligand_3D.mol
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6lu7

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