Tormat: a program for the automated structural alignment of molecular conformations
Ze F. Weng, WILLIAM D. S. MOTHERWELL, Jacqueline M. Cole · Journal of Applied Crystallography · 2008
A method is described which enables automated superimposition of molecular conformations by the matching of chemical graphs, allowing for topological symmetry in the molecular structure. This algorithm is implemented in the programTormat. The implemented method makes allowance for enantiomer inversion, explicit and implicit treatment of H atoms, and partial structure alignment.