Molecular design method and computer-readable storage medium
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United States of America Patent
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Feb 28, 2012
Grant Date -
Nov 26, 2009
app pub date -
Aug 5, 2009
filing date -
Feb 7, 2007
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Abstract
A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure.
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