Abstract
The results of clusterization of structural formulas (molecular graphs) are given for compounds selected by the IR spectroscopy retrieval system. The molecular graphs are described in terms of vectors (full sets of nonisomorphic linked k-vertex fragments). Analysis of the search result (SR) (30 compounds from 100 compounds used as an example) revealed an average of five classes each containing three graphs. For graphs from individual classes, analysis of common subgraphs yielded a large connected fragment of the compound investigated by its IR spectrum (96 cases). Vector description provides fast solution of the problem.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
