Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species
Susanne Bauerschmidt, Johann Gasteiger · Journal of Chemical Information and Computer Sciences · 1997
The following paper describes a new model for the representation of chemical structures in information processing. This representation overcomes the limitations of connection tables designed to only represent chemical structures with bonds localized between two atoms. The representation introduced is based on the separation of the σ- and π-electrons of bonds and the delocalization of electrons also across more than two atoms. It also allows the description of chemical compounds containing multicenter or coordinative bonds. The representation was implemented using object-oriented programming techniques. The important classes of the developed class library are introduced.