Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water
نویسندگان
چکیده
In this paper, we calculated 37 structural descriptors of 174 organic compounds. The 154 molecules were used to derive quantitative structure infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model. The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
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