Connectivity stepwise derivation (CSD) method: a generic chemical structure information extraction method for the full step matrix-Reference-Cited by-同舟云学术

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Connectivity stepwise derivation (CSD) method: a generic chemical structure information extraction method for the full step matrix

Published:2024 Issue:9 Volume:3 Page:1842-1851
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Xiong Jialiang¹,Feng Xiaojie¹,Xue Jingxuan²,Wang Yueji²,Niu Haoren¹,Gu Yu²,Jia Qingzhu²,Wang Qiang¹,Yan Fangyou¹^ORCID

Affiliation:

1. School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, Tianjin 300457, P. R. China

2. School of Marine and Environmental Science, Tianjin University of Science and Technology, Tianjin 300457, P. R. China

Abstract

The connectivity step derivation (CSD) method for extracting the full step matrix to describe the molecular structure to computers is elaborated, and its computational speed advantage increases with the number of atoms in the molecule.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00125G

Reference44 articles.

1. Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

2. Applications of Deep Learning in Molecule Generation and Molecular Property Prediction

3. Generative Models as an Emerging Paradigm in the Chemical Sciences

4. MoleculeNet: a benchmark for molecular machine learning

5. Deep Learning in Chemistry

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