Although graphs are widely used to encode and solve various computational problems, little research exists on constrained graph construction. The current research was carried out to shed light on the problem of generating graphs, where the construction process is guided by various structural restrictions, like vertex degrees, proximity among vertices, and imposed and forbidden patterns. The main contribution of this paper is an encoding of the constrained graph generation problem in terms of a constraint satisfaction problem (CSP). This approach is motivated by the flurry of efficient solution algorithms available within the constraint programming (CP) framework. The obtained encoding has given rise to the CP-MolGen program, a new open source program dedicated to the generation of molecular graphs with imposed and forbidden fragments. Experimental results on several real-world molecular graph generation instances have shown the effectiveness and efficiency of the proposed program, especially the benefits of forbidding cyclic patterns as induced subgraphs.

中文翻译：

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生成具有强制和禁止模式的图的约束：在分子图上的应用

尽管图被广泛用于编码和解决各种计算问题，但是关于约束图构造的研究很少。当前的研究是为了阐明生成图的问题，该图的构建过程受各种结构限制的指导，例如顶点度，顶点之间的接近度以及施加和禁止的图案。本文的主要贡献是根据约束满足问题（CSP）对约束图生成问题进行编码。这种方法是受约束编程（CP）框架中大量可用的高效解决方案算法启发的。获得的编码引起了CP-MolGen程序的出现，CP-MolGen程序是一个新的开源程序，专用于生成带有强加和禁止片段的分子图。