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ALATIS outputs for bmse000281.mol
Standard InChI
(download)
:
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
output in pdb format
(download)
:
output in xyz format
(download)
:
uploaded structure file (aux. option applied)
(download)
structure file with unique atom labels
(download)
Correspondence map between input and unique labels
(download)
Citation:
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,
https://www.nature.com/articles/sdata201773
Disclaimer:
ALATIS is available to the public as a web-service via our
web-server
, and also through the
NMRBox virtual machine
. The custom source code, developed using the academic license of MATLAB® in the Linux environment (MATLAB® 2016a for CentOS 6.5). This work is copyrighted under the terms of GPL. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when ALATIS publication is cited.
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)
software package, please comply with the Open Babel license agreements.
Contact:
For any question or concern please contact
Hesam Dashti (dashti@wisc.edu)
.
