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 screening of chemical reactions and the modification
effect of substituent groups, integrating with other computational
chemistry programs. By means of LME, data sets of Diels–Alder
(DA) and Claisen rearrangement reactions with different substituent
groups have been created from templates of substrates, and the relationships
between their chemical activities and corresponding chemical structures
are investigated by automatic geometric structure optimization and
transition state searching using GFN2-xTB, iEIP, and machine learning
methods. This shows the scaling ability and reliability of the developed
LME method.