Issue 57, 2021, Issue in Progress
From the journal:

RSC Advances

Molecular structure recognition by blob detection†

Qing Lu ORCID logo a  

a Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China
E-mail: qinglu@iccas.ac.cn

Abstract

Molecular structure recognition is fundamental in computational chemistry. The most common approach is to calculate the root mean square deviation (RMSD) between two sets of molecular coordinates. However, this method does not perform well for large molecules. In this work, a new method is proposed for structure comparison. Blob detection is used for recognizing structural features. Fragmentation of molecules is proposed as the pre-treatment. Mapping between blobs and atoms is developed as the post-treatment. A set of key parameters important for blob detections are determined. The dissimilarity is quantified by calculating the Euclidean metric of the blob vectors. The overall algorithm is found to be accurate to distinguish structural dissimilarity. The method has potential to be combined with other pattern recognition techniques for new chemistry discoveries.

Graphical abstract: Molecular structure recognition by blob detection

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Article information

DOI
https://doi.org/10.1039/D1RA05752A
Article type
Paper
Submitted
28 Jul 2021
Accepted
31 Oct 2021
First published
05 Nov 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 35879-35886

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Molecular structure recognition by blob detection

Q. Lu, RSC Adv., 2021, 11, 35879 DOI: 10.1039/D1RA05752A

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