Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 41, Issue -, Pages 955-957Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S002188980802308X
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Funding
- Cambridge Commonwealth Trust
- Sims Empire Trust
- CCDC
- Royal Society for a University Research Fellowship
- St Catharine's College
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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. (c) 2008 International Union of Crystallography Printed in Singapore - all rights reserved.
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