no code implementations • 9 Feb 2024 • Zixun Lan, Binjie Hong, Jiajun Zhu, Zuo Zeng, Zhenfu Liu, Limin Yu, Fei Ma
As a semi-template-based method RetroSiG has several advantages.
no code implementations • 28 Jan 2023 • Zixun Lan, Zuo Zeng, Binjie Hong, Zhenfu Liu, Fei Ma
The critical insight in this framework is that the single or multiple reaction center must be a node-induced subgraph of the molecular product graph.