Journal of Applied Crystallography

Volume 41, Part 5 (October 2008)

computer programs

J. Appl. Cryst. (2008). 41, 955-957 [ doi:10.1107/S002188980802308X ]

Tormat: a program for the automated structural alignment of molecular conformations

Z. F. Weng, W. D. S. Motherwell and J. M. Cole

Abstract: 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 program Tormat. The implemented method makes allowance for enantiomer inversion, explicit and implicit treatment of H atoms, and partial structure alignment.

Keywords: Tormat; conformational analysis; automation; sub-graph isomorphism; graph isomorphism; superimposition; molecular similarity; structural alignment; algorithms; computer programs.