Abstract: A method and a system are provided for enhancing structure diagram generation (“SDG”). In SDG, aesthetic two-dimensional (“2-D”) coordinates for use in a diagrammatic representation (“diagram”) of a molecule are derived from a connection table for the molecule. SDG may also improve the aesthetic qualities of a chemical structure diagram having existing coordinates, if available. SDG is enhanced by expressing the symmetry present in the molecule, by making use of symmetry in the 2-D dynamics used to lay out rings and chains, by construction of bridges using an open polygon method together with a potential function, and by an elegant approach to the relative positioning of molecules (“free rectangle method”).

Abstract: Fixed bond information is derived. A fixed bond representation of a chemical structure is derived from a delocalized representation. A path is conceptually traced through the represented structure and an examination is conducted, for each atom, of each possible electronic and bonding state that is consistent with what has come before along the path. A result is found by extensively or exhaustively examining all possible states and orders in a semi-recursive procedure that is directed early towards likely answers. If there is more than one possible solution, the best solution is chosen by use of a rating function.

Abstract: Fixed bond information is derived. A fixed bond representation of a chemical structure is derived from a delocalized representation. A path is conceptually traced through the represented structure and an examination is conducted, for each atom, of each possible electronic and bonding state that is consistent with what has come before along the path. A result is found by extensively or exhaustively examining all possible states and orders in a semi-recursive procedure that is directed early towards likely answers. If there is more than one possible solution, the best solution is chosen by use of a rating function.

Abstract: Fixed bond information is derived. A fixed bond representation of a chemical structure is derived from a delocalized representation. A path is conceptually traced through the represented structure and an examination is conducted, for each atom, of each possible electronic and bonding state that is consistent with what has come before along the path. A result is found by extensively or exhaustively examining all possible states and orders in a semi-recursive procedure that is directed early towards likely answers. If there is more than one possible solution, the best solution is chosen by use of a rating function.