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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...

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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

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