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...
محفوظ في:
| المؤلف الرئيسي: | Hexiang Qi (14850668) (author) |
|---|---|
| مؤلفون آخرون: | Yangqiu Liu (8928269) (author), Xiaofan Shi (18188931) (author), Zhewei Li (8928272) (author), Ming Lei (161082) (author) |
| منشور في: |
2025
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| الموضوعات: | |
| الوسوم: |
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مواد مشابهة
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xTB_dataset (with log files)
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Suitable DA reactions (xTB geometries, DeepReaction energies)
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Research Data for "Solvent-mediated rate deceleration of Diels-Alder reactions for enhanced selectivity: quantum mechanical insights"
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منشور في: (2024) -
DFT_dataset (with logs; M06-2X/def2-TZVP)
حسب: Maxime Ferrer (21033647)
منشور في: (2025) -
xTB_dataset
حسب: Maxime Ferrer (21033647)
منشور في: (2025)