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Generating compounds from their names

From the viewpoint of chemists, GEOM still lacks the facilities present in the original Quantum Chemistry Program Exchange version, for generating all the atomic coordinates from the specification of bond distances, angles, and torsional parameters. Indeed, thought has always been given to creating the molecule from its chemical name, using a pattern recognition program, given that there are naming conventions from which the necessary information can be extracted.



Pedro Hernandez 2004-05-13