Chemical Similarity Based on Map Edit Distance
Xin Li, Xiaoqing Lyu, Zhi Tang, Hao Zhang · 2019
Quantifying the similarity of compounds is a particularly important problem, as it is able to give rise to many new possibilities for understanding the relationship between molecules. Here we develop a novel algorithm for computing the Molecular similarity. Experimental results on a broad range of real world graphs and tasks show that the proposed similarity measure is very effective.