Identification of test molecules

摘要

To store in memory and display /- 1 reference molecule, in the memory of a computer system, /- 1 of the rigid part-structures of the reference molecule is identified, where each has /- 1 atom position. Each of the atom positions, with no-atom position or several atom positions is bonded by a non-axial tie in the rigid part-structure. Each part-structure has a global position and orientation in relation to the part-structure. A vector is defined with a value and direction in relation to a fixed position and orientation for the rigid part-structure. At least 3 positions are selected, where the position set forms an ordered sequence frame. At least 1 position is non-collinear with the remaining positions, the remaining positions are fixed in relation to the rigid part-structure, and the ordered sequence frame defines a 3-D skewed and local co-ordinate frame. At least 1 of the ordered sequence frames is selected to form an ordered sequence frame field, with information related to each ordered sequence frame. The data are stored in a data structure with a number of data sets each containing an ordered sequence frame and a vector field with vector information relating to the identity of the molecule and the rigid part-structure, with the positions forming the ordered sequence frame. Also claimed is a computer system to store and display /- 1 reference molecule, for comparison with a test molecule. The stored database has a display of /- 1 rigid part-structure of each reference molecule, each with /- 1 atom position each either unoccupied or occupied by several atoms in the part-structure with a non-axial tie. The data structure has a number of data sets.