pdb2reaction

介绍

End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials

翻译准备中

取自仓库 README

README

正在加载完整 README。 以下为已保存的摘录。

pdb2reaction: End-to-End Reaction-Path Elucidation from PDB Structures Using Machine-Learning Interatomic Potentials pdb2reaction is a Python CLI toolkit for analyzing reaction mechanisms in enzyme complexes and small molecules with machine-learning interatomic potentials (MLIPs), starting from PDB/mmCIF/XYZ/GJF structures. You can test a reaction mechanism in a single command like: Starting from the reactant (R) and product (P) structures, the command above runs: Active-site cluster model setup → Minimum energy path (MEP) search → TS optimization → IRC → Thermochemistry