KNOWLEDGE-BASED METHOD FOR BUILDING MOLECULAR-MODELS

This paper presents a method for the generation of three-dimensional molecular models automatically using a knowledge base. The method builds the vast majority of molecular structures using a combined distance geometry and joining approach based on a knowledge base. The results are accurate enough to be used in computer-aided molecular design, and the method has no restriction such as those in template methods. The knowledge base can be set up from experimental data such as that in a crystallographic database.