Conformer‐RL: A deep reinforcement learning library for conformer generation

Conformer‐RL is an open‐source Python package for applying deep reinforcement learning (RL) to the task of generating a diverse set of low‐energy conformations for a single molecule. The library features a simple interface to train a deep RL conformer generation model on any covalently bonded molecu...

Descripción completa

Detalles Bibliográficos
Autores principales: Jiang, Runxuan, Gogineni, Tarun, Kammeraad, Joshua, He, Yifei, Tewari, Ambuj, Zimmerman, Paul M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Software Notes
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9542157/
https://www.ncbi.nlm.nih.gov/pubmed/36000759
http://dx.doi.org/10.1002/jcc.26984

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9542157/
https://www.ncbi.nlm.nih.gov/pubmed/36000759
http://dx.doi.org/10.1002/jcc.26984

Ejemplares similares