CINF 110 |
| The BCT is being designed as a general purpose toolkit for the efficient handling of chemical structures in software. Its main focus will be the input, normalization and canonization of 2D-drawings of stereochemical substances. The software will be object oriented and highly modular, extensively using JAVA and XML as key technologies. Wherever possible, a data driven design approach will be followed employing known design patterns. Algorithms are to be based where possible on scientifically accepted and published concepts, for example: the bonding model first outlined by Dietz, the aromaticity estimation described by Randic, the ring perception algorithm of Pearlman, and the stereoperception according to Cahn, Ingold and Prelog. In the area of stereo recognition systems, new approaches that rely on XML-Patterns, mathematical group theory and graph topology, as well as, a new Morgan type algorithm for the unique numbering of atoms will be used. The Beilstein-Institut plans to make the BCT available to the scientific community as open source software. |
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Chemical Information and Organic Chemistry: The Road Ahead
1:10 PM-5:00 PM, Wednesday, 13 September 2006 Moscone Center -- Room 125, Oral
Division of Chemical Information |