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PyL3dMD: Python LAMMPS 3D molecular descriptors package

Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design. Some of the most robust descriptors are derived from geometrical representations of molecules, called...

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Detalles Bibliográficos
Autores principales: Panwar, Pawan, Yang, Quanpeng, Martini, Ashlie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10385924/
https://www.ncbi.nlm.nih.gov/pubmed/37507792
http://dx.doi.org/10.1186/s13321-023-00737-5