CHEMICAL INFORMATION IN 3D SPACE

Progress in recent decades in the representation of chemical structure s is briefly outlined. A reasonable model of the three-dimensional str ucture of any organic compound can nowadays be generated. This opens t he door to the study of the relationships between the 3D structure of organic molecules and physical, chemical, or biological properties. A code has been developed that allows the representation of the 3D struc ture of molecules by a fixed (constant) number of variables and thus i s amenable to an analysis by statistical and pattern recognition metho ds or neural networks. Examples for the investigation of biological da ta and the simulation of infrared spectra ate given. Further work on t he relationships between structure and infrared spectra has shown that the 3D structure of an organic molecule can be derived from its infra red spectrum.