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March 13, 2005
Registering stereochemistry
Abstract: A new effective algorithm for handling of geometry at chiral centres for the processing of stereochemical structures during their unambiguous registration in databases was designed, programmed and implemented. The chemical and mathematical reasoning behind the algorithm are discussed in detail. Its advantages- in comparison to the methods used so far - are illustrated for the manual as well as for the computer-assisted assignment of stereodescriptors based on the CIP ranking procedure
Molecules 2001, 6, 915-926
Starts off with a review of the history of representing 3D chemical structures in 2D (ie stereochemistry), and an explanation of why chemists do this, followed by the inevitable discussion of the challenges and pitfalls of doing it in software.
Posted by daen at March 13, 2005 02:19 AM