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Structure Diagram Generation

CambridgeSoft, Inc., 100 Cambridge Park Drive, Cambridge, Massachusetts 02140 [Pg.313]

De novo generation. If there are no preexisting coordinates, the process is called de novo generation. This is the most common case, arising in a number of situations, in particular chemical name translation, isomer enumeration, translation from a linear notation such as SMILES, atom label expansion. [Pg.313]

Reviews in Computational Chemistry, Volume 13 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1999 [Pg.313]

Helson HE. Structure diagram generation. In Boyd DB, Lipkowitz KB, editors. Reviews in Computational Chemistry, Vol. 13. New York Wiley-VCH, 1999. p. 313-98. [Pg.45]

Sensitivity analysis, 12 Software, 6, 7, 11 Solvation, 6 Spin-orbit coupling, 17 Structure diagram generation, 13... [Pg.383]

SMILES strings may be converted back to two-dimensional structures using structure diagram generation programs, of which there are several on the market. [Pg.166]

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