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以基团贡献原理为基础，建立了目标分子构成基团与热力学参数间的关系。以此关系为约束条件，在给定的基团样本空间中，用整数线性规划法确定了目标分子构成基团的个数，为进一步组合、设计目标分子打下了基础。
Based on the principle of group contribution, the relationship between the target molecular groups and the thermodynamic parameters was established. Using this relationship as a constraint, the integer linear programming method was used to determine the number of target molecules in a given sample space, which laid the foundation for further combination and design of target molecules.