MOLECULE STEREOCHEMICAL CODING METHOD

摘要

There is provided a molecular coding method capable of being applied to, e.g., the prediction of the NMR chemical shift, and computer-readably and canonically coding information on a stereostructural environment, such as conformation and configuration, of a molecule. In a molecular stereochemical coding method for taking a stereochemistry about each of a plurality of atoms constituting a molecule to code the molecule, atoms are sequentially assigned to hierarchies, and a predetermined precedence rule for placing a plurality of atoms belonging the same hierarchy in the order. Then, molecular trees are formed from a lower hierarchy to a higher hierarchy so as to express the bonding relationship between the plurality of atoms. Then, a dihedral angle is derived with respect to a group comprising an atom in the (n+3)-th hierarchy, which is to be noted, an atom in the (n+2)-th hierarchy, an atom in the (n+1)-th hierarchy and an atom in the n-th hierarchy. In accordance with the magnitude of the dihedral angle, the dihedral angle is replaced with an angular symbol which is defined in accordance with a predetermined angle dividing rule, and a symbol is given to the noticed atom in the (n+3)-th hierarchy. Then, a predetermined linear rule for expressing the molecular tree by a row of characters is set, and a linear notation is carried out so as to correspond to the molecular tree, to prepare codes concerning a stereochemistry indicative of conformation and configuration of the molecule with respect to the start atom.