ALATIS outputs for bmse000831.mol
output in pdb format
output in xyz format
The input file contains a 2D structure.
We did not consider the sterochemistry of the compound and protons at prochiral centers have not been analyzed!
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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The input/output file formats to ALATIS are Mol V2000 and its corresponding SDF. Other acceptable input/output file formats of this website are provided by utilizingthe Open Babel
(The Open Source Chemistry Toolbox)
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For any question or concern please contact
Hesam Dashti (firstname.lastname@example.org)