ALATIS@NMRFAM-outputs

ALATIS outputs for bmse000413.mol

Standard InChI (download):
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
output in pdb format (download):
output in xyz format (download):

Correspondence map between input and unique labels (download)
uploaded structure file (aux. option applied)(download)	structure file with unique atom 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).