A new approach to atom-to-atom mapping using the naive Bayesian classifier

A new approach to atom-to-atom mapping using the naive Bayesian classifier

The key step in the computer analysis of chemical reactions is the determination of the correspondence between the atoms of reagents and products. This procedure is called atom-to-atom mapping (AAM). The presence of AAM is a key factor for establishing the mechanism and type of reaction, searching f...

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Bibliographic Details
Main Authors: A.I. Khayrullina, T.I. Madzhidov, R.I. Nugmanov, V.A. Afonina, I.I. Baskin, A.A. Varnek
Format: Article
Language:English
Published: Kazan Federal University 2018-06-01
Series:Učënye Zapiski Kazanskogo Universiteta. Seriâ Estestvennye Nauki
Subjects:
atom-to-atom mapping
chemical reactions
machine learning
classification
chemoinformatics
Online Access:https://kpfu.ru/a-new-approach-to-atom-to-atom-mapping-using-the_342806.html

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