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Tormat : a program for the automated structural alignment of molecular conformations
Author(s) -
Weng Ze F.,
Motherwell W. D. Sam,
Cole Jacqueline M.
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s002188980802308x
Subject(s) - superimposition , matching (statistics) , computer science , inversion (geology) , symmetry (geometry) , allowance (engineering) , phaser , topology (electrical circuits) , algorithm , physics , mathematics , artificial intelligence , engineering , geometry , optics , combinatorics , mechanical engineering , paleontology , statistics , structural basin , biology
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.