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WEECFP-SuRGE: Wide Embedded Extended Connectivity Fingerprint with Substructure Rotary Graph-distance Encoding
We introduce WEECFP, a parameter-free 1024-dimensional continuous molecular fingerprint that scatters each Morgan substructure across roughly thirty-two signed positions of a single vector, and WEECFP-SuRGE, a transformer architecture whose self-attention applies SuRGE (Substructure Rotary Graph-dis
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