Atom Label Assignment Tool using InChI String
Due to flood in Madison, NMRFAM's computing servers are down!
1. Input structure format
Specify input format:
Mol v2000 (*.mol)
SDF MDL (*.sdf)
2. Auxiliary options
2.1 Modify input structure
If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:
Generate 3D structure
If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:
Add hydrogen atoms
2.2 Calculate topology and parameter files
This module is under construction.
To generate input files for molecular modeling check this box:
Generate top/par files
Auto generate atom labels for top/par files(CX-HX1):
We need your email address to send the top/par files:
3. Upload or paste input structure
upload a structure file (one compounds per submit):
paste a structure:
(if a file has been uploaded we process the uploaded file)
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,
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 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 utilizing the Open Babel
(The Open Source Chemistry Toolbox)
software package, please comply with the Open Babel license agreements.
For any question or concern please contact
Hesam Dashti (firstname.lastname@example.org)