	Atom Label Assignment Tool using InChI String
Home Analyzed databases Search: News: Aug 2018: We deployed ALATIS application programming interface (API) here May 2018: More than 91M PubChem entries have been processed and are available via the search engine. April 2018: ALATIS naming system adopted by NMReData: https://doi.org/10.1002/mrc.4737. December 2017: ALATIS naming system adopted by BMRB.	1. Input structure format Specify input format: 2. Auxiliary options a. If the input structure is a 2D structure, you can check this box to get a 3D project of the structure: Generate 3D structure b. If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms: Add hydrogen atoms 3. Upload or paste input structure upload a structure file (one compounds per submit): OR paste a structure:(if a file has been uploaded we process the uploaded file) 4. Submit
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 Hesam Dashti , Jonathan R. Wedell , William M. Westler , John L. Markley, Hamid R. Eghbalnia, “Automated evaluation of consistency within the PubChem Compound database”, Scientific Data volume 6, Article number: 190023 (2019), doi:10.1038/sdata.2019.23, https://www.nature.com/articles/sdata201923 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 utilizing the Open Babel (The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements. Contact: For any questions or concerns please contact BMRB Help (help@bmrb.io).