Automated conformational analysis from crystallographic data. 5. Recognition of special positions in conformational space in symmetry-modified clustering algorithms
Frank H. Allen, Robin D. Taylor · Acta Crystallographica Section B Structural Science · 1991
This paper reports an extension to algorithms for the conformational classification of symmetrical chemical fragments on the basis of torsion-angle descriptors. The algorithms take account of 2D topological symmetry and bring all cluster centroids into a single asymmetric unit of conformational space