Electron Density-Derived Molecular Properties: Wavelet Coefficient Descriptors (WCD)
Wavelet Surface Property Density Reconstruction:
16 coefficients from S7 and D7 portions of the WCD vector represent surface property densities with ᢗ% accuracy.
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Increased property accuracy of descriptors provides more predictive models.
1024 raw wavelet coefficients capture PIP distribution on molecular surface.
Wavelet Decomposition:
- Creates a set of coefficients that represent a waveform.
- Small coefficients may be omitted to compress data.