Crystal and molecular structure determination through imagery

The design of a prototype knowledge-based system for crystal structure determination is described. This system provides a framework which integrates the direct methods probabilistic strategies for solving crystal structures and databases of over 90000 fully determined crystal structures. At the core of the system is the concept of imagery, that is, the ability to construct and reason about images in creative and unique ways. The process of determining the structure of a crystal is likened to an iterative scene analysis, which draws from the long-term memory of structural motifs and the application of chemical and crystallographic rules. Taken individually, such analyses result in the recognition and comprehension of a specific chemical scene. Put together they provide insight into the three-dimensional grammar of chemistry and the rules of molecular recognition