Prolog program for subgraph enumeration and calculation of molecular connectivity indexes
Kei Takeuchi, Chiaki Kuroda, Masaru Ishida · Journal of Computational Chemistry · 1989
Abstract Prolog is applied to calculate the zero‐ through the sixth‐order molecular connectivity indexes. A description of the program is given. Enumeration of substructure fragments, which is the most time‐consuming part for this calculation, can be executed quite compactly by Prolog. For this execution, molecular structures and substructures are represented by Prolog facts and rules. An example of calculation is presented for a polycyclic structure. In addition, the method to increase the calculation speed is demonstrated.