Conformer‐RL: A deep reinforcement learning library for conformer generation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26984
Abstract: 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… read more here.
Keywords: conformer generation; conformer; reinforcement learning; deep reinforcement ... See more keywords
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00025
Abstract: The conformer generator ETKDG is a stochastic search method that utilises distance geometry together with knowledge derived from experimental crystal structures. It has been shown to generate good conformers for acyclic, flexible molecules. This work… read more here.
Keywords: conformer; geometry; distance geometry; conformer generation ... See more keywords