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Prolog program for subgraph enumeration and calculation of molecular connectivity indexes

✍ Scribed by Kei Takeuchi; Chiaki Kuroda; Masaru Ishida

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 452 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100312

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✦ Synopsis

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 timeconsuming 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 polycgclic structure. In addition, the method to increase the calculation speed is demonstrated.

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