Molecular structure recognition by blob detection

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.