Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application

Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application

Herein, the layered molecular editor (LME) method is developed to automatically construct chemical structures by modifying various moieties of molecules in chemical reactions, such as substituent groups. With an open application programming interface (API), LME could be widely applied in the screeni...

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Bibliographic Details
Main Author: Hexiang Qi (14850668) (author)
Other Authors: Yangqiu Liu (8928269) (author), Xiaofan Shi (18188931) (author), Zhewei Li (8928272) (author), Ming Lei (161082) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Pharmacology
Developmental Biology
Inorganic Chemistry
Space Science
Biological Sciences not elsewhere classified
Mathematical Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
modifying various moieties
machine learning methods
layered molecular editor
diels – alder
computational chemistry programs
claisen rearrangement reactions
corresponding chemical structures
different substituent groups
developed lme method
substituent groups
chemical reactions
chemical activities
widely applied
scaling ability
modification effect
data sets
automatic construction
application herein
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