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A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.
|Title of host publication||Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics|
|Number of pages||7|
|Publication status||Published - 1 Jan 2000|
Leherte, L., Meurice, N., & Vercauteren, D. (2000). Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules. In N. Mastorakis (Ed.), Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics (pp. 158-164)