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A Software System for Automatic Chemical Property Estimation from Molecular Structure

机译:分子结构自动化学性质估算的软件系统

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The software system ChemProp enables automatic application of calculation meth-ods to physicochemical compound properties derived from chemical structure information.Models based on substructure-related increment values can be easily implemented and applied,and the current program package includes various estimation methods for boiling point, Henry'slaw constant, hydrophobicity (log K_(ow)),vapor pressure, water solubility (S_w), and other com-pound properties using additive-constitutive fragment schemes, universal functional-group ac-tivity coefficient (UNIFAC) approaches, and multilinear regression as well as neural networktechniques. Currently, the system runs on the UNIX workstations IBM RS/6000 (AIX) and Sili-con Graphics (IRIX), and partly on personal computers under Windows.
机译:该软件系统化学方法可以自动将计算方法自动应用于从化学结构信息导出的物理化学化合物特性。基于子结构相关的增量值可以容易地实现和应用,并且当前的程序包包括用于沸点的各种估计方法, Henry'Law恒定,疏水性(Log K_(OW)),蒸气压,水溶性(S_W),以及使用添加剂构成片段方案的其他COM-COMP属性,通用函数组AC-TITY系数(UNIFAC)方法,以及多线性回归以及神经网络技术。目前,该系统在UNIX工作站IBM RS / 6000(AIX)和Sili-Con图形(IRIX)上运行,部分在Windows下的个人计算机上。

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