ENTITY Molecular Fingerprints

Molecular Fingerprints

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TOOL · CL_187419 · Aug 7 · 04:00

New spectral graph theory fingerprints offer efficient 3D molecular similarity

Researchers have developed new physics-inspired molecular fingerprints derived from spectral graph theory to improve chemical similarity measures. These fingerprints encode 3D structural information efficiently, overcom…

New spectral graph theory fingerprints offer efficient 3D molecular similarity