ALATIS outputs for bmse001197.mol Standard InChI (download):
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
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
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
ALATIS is available to the public as a web-service via our
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
(The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.