A fixed-length, 3D-aware molecular fingerprint based on graph Laplacian eigenvalues separates conformers and stereoisomers and scales to millions of molecules.
J Chem Inf Comput Sci 1988, 28, 31-36
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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.