This code has been tested after docking pose generation with VOID, specifically with the cation-anion Monte Carlo algorithm developed for this work. It identifies oxygen atoms in gas-phase molecules ...
@inproceedings{ito2025crystalframer, title = {Rethinking the role of frames for SE(3)-invariant crystal structure modeling}, author = {Yusei Ito and Tatsunori Taniai and Ryo Igarashi and Yoshitaka ...
Abstract: The key node mining algorithm proposed in this paper aims to overcome the limitations in the existing identification methods and ensures that the key nodes in the network can be accurately ...
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