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Updated: Jul 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

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PyL3dMD:Python LAMMPS 3D分子描述器软件包

Pawan Panwar1, Quanpeng Yang2, Ashlie Martini3

  • 1Department of Mechanical Engineering, University of California Merced, 5200 North Lake Road, Merced, CA, 95343, USA. ppanwar@ucmerced.edu.

Journal of cheminformatics
|July 28, 2023
PubMed
概括

PyL3dMD是一个新的开源Python工具,用于从分子动力学 (MD) 模拟中计算3D分子描述符. 该软件有效提取2000多个描述符,帮助机器学习在化学信息学.

关键词:
化学信息学 化学信息学这些羊羔是羊羔.模拟MDMD的模拟分子描述符 分子描述符在这里,Python是Python.这就是QSPR.

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