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Jarvis-Patrick algorithm

Table 4.5. Mean torsional angles [deg] for the ten major dusters (population Np>5) obtained with the symmetry-modified Jarvis-Patrick algorithm for a trial dataset of 222 six-membered rings [79], Column headings are = cluster number, t1 to t6 are torsion angles, (I>c)niax is th maximum city-block centroid-fragment distance [deg], is the order of symmetry (coalesced) clusters (see text). Conformation descriptions are PH = planar, C = chair, B = boat, HC = halfchair, SB = screw-boat (1,3-diplanar), TB = twist boat... Table 4.5. Mean torsional angles [deg] for the ten major dusters (population Np>5) obtained with the symmetry-modified Jarvis-Patrick algorithm for a trial dataset of 222 six-membered rings [79], Column headings are = cluster number, t1 to t6 are torsion angles, (I>c)niax is th maximum city-block centroid-fragment distance [deg], is the order of symmetry (coalesced) clusters (see text). Conformation descriptions are PH = planar, C = chair, B = boat, HC = halfchair, SB = screw-boat (1,3-diplanar), TB = twist boat...
An example of a non-hierarchical clustering method is the Jarvis-Patrick algorithm [Jarvis and Patrick 1973]. The Jarvis-Patrick method uses a nearest-neighbours approach. The nearest neighbours of each conformation are the conformations that are the shortest distance away. Two conformations are considered to be in the same cluster in the Jarvis-Patrick method if they satisfy the following criteria ... [Pg.496]

Figure 3. Algorithm for the Jarvis-Patrick clustering method... Figure 3. Algorithm for the Jarvis-Patrick clustering method...
Allen, F. H., Doyle, M. J., and Taylor, R. Automated conformational analysis from crystallographic data. 2. Symmetry-modified Jarvis-Patrick and complete-linkage clustering algorithms for three-dimensional pattern recognition. Acta Cryst. B47, 41-49 (1991). [Pg.727]

Clustering algorithms (hierarchical and non-hierarchical clustering k-means. Ward, Jarvis-Patrick)... [Pg.136]

Allen, F.H. Doyle, M.J. Taylor, R. Automated Conformational Analysis from Crystallographic Data. 2 Symmefry-Modified Jarvis-Patrick and Complete-Linkage Clustering Algorithms for 3-D Pattern Recognition. Acta Crystallogr., 1991, B47, 41-49. [Pg.357]

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See also in sourсe #XX -- [ Pg.683 ]

See also in sourсe #XX -- [ Pg.205 , Pg.401 ]

See also in sourсe #XX -- [ Pg.683 ]

See also in sourсe #XX -- [ Pg.749 ]

See also in sourсe #XX -- [ Pg.80 , Pg.100 ]



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