ALATIS outputs for bmse001121.mol
output in pdb format
output in xyz format
uploaded structure file (aux. option applied)
structure file with unique atom labels
Correspondence map between input and unique labels
Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "
Unique identifiers for small molecules enable rigorous labeling of their atoms
", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,
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