Patent ID: 8271250
Filing Date: 2012-09-18
Classification: G06F,G16C

Abstract:
1. A molecule design support apparatus comprising: a storage part configured to store, with respect to data having a given three-dimensional molecular structure, an atom data structure A related to an atom, a bond axis data structure B related to a bond axis, and a molecule data structure M related to a molecule; wherein the atom data structure A includes an identification number “a” made up of an atomic sequence number in internal coordinates, an atom number made up of a chemical symbol, a bond axis number made up of a numerical value that varies when an arbitrary new molecular structure is added to an original molecule, an identification number of the bond axis, made up of a set data of an identification number “b” of each bond axis included in the bond axis number, and an identification flag for use in checking whether or not the molecular structure has a ring structure, wherein the bond axis data structure B includes an identification number “b” made up of the number that is necessary to make all of the bond axes correspond 1:1 with each other, an identification number of a terminal atom, made up of a set data of the identification number “a” of the atom existing at both terminals of the bond axis, and having a data number is 2, an event flag indicating a present type of event with respect to events of the molecular structure forming a GUI (Graphical User Interface), including a rotation operation, an expansion and contraction operation, a delete operation, an add operation and a replace operation, an identification flag identical to the identification flag of the atom data structure A, and vector information including information indicating a 1:1 correspondence between the bond axis and a three-dimensional vector, wherein the molecule data structure M includes the atom number, the bond axis number, the atom data structure A, the bond axis data structure B, event information of the event, and the event flag, an input part; a display configured to display on a screen thereof the three-dimensional molecular structure by a half vector format or a ball-and-stick format; a determining part configured to determine, in the molecular structure, an end that is to become a target of a coordinate modification with respect to a molecule in its entirety, in response to a bond axis of the molecule specified from the input part; a modifying part configured to make a modification of the molecular structure based on the specified bond axis and the end that is the target of the coordinate modification, using information included in the atom data structure A and the bond axis data structure B, in response to the modification specified from the input part, said modification including at least one of a free rotation around an atom, a rotation around a bond axis, an angular modification between two axes, a modification of a dihedral angle, and an expansion and contraction of a bond axis; and a display part configured to display a modified molecular structure on the screen of the display based on a determination made by the determining part and the modification made by the modifying part.