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most citedSort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints

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physics.chem-ph2025

An evaluation of unconditional 3D molecular generation methods

Martin Buttenschoen, Yael Ziv, Garrett M. Morris +1

Unconditional molecular generation is a stepping stone for conditional molecular generation, which is important in \emph{de novo} drug design. Recent unconditional 3D molecular gen…