作者: W.Todd Wipke , Mathew A. Hahn
DOI: 10.1016/0898-5529(88)90019-X
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摘要: Abstract This paper describes a new approach to building molecular models using reasoning by analogy. We apply symbolic problem previously only approached numerically. AIMB mimics the behavior of expert chemists: more knowledge has, faster and accurate builds. has rules analogy in program, but all geometry is base known 3D structures. The method described here generates minimum energy without minimization significantly than fastest numerical methods. MolFiles produced corresponding crystal structures are included on disk 4.