A fixed-length, 3D-aware molecular fingerprint based on graph Laplacian eigenvalues separates conformers and stereoisomers and scales to millions of molecules.
W.; Farnood, A.; Darouich, S.; Kulik, H
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Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity
A fixed-length, 3D-aware molecular fingerprint based on graph Laplacian eigenvalues separates conformers and stereoisomers and scales to millions of molecules.