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The first step was taken - the 118 topological indices (2D indices) of molecular graphs can be calculated. The description of topoindices is in the file topoindices.pdf (docs folder). For each index there is at least one literature reference. Several indices were not taken into account for this project: some of them are depending on parameters, some are generally not calculable in the real numbers (square roots of negative numbers).
The BASIC code was written for JustBASIC (the free younger brother of Liberty Basic). Because the JustBASIC is rather slow interpreter, the LB Booster was used to prepare the binary executable. The speed of execution was about 4 times greater.
The program was tested on JustBASIC 2.0 and LB Booster 3.10 (Windows 10). Anyone can transpile the code to the BBC Basic and execute it on a suitable platform.
As I mentioned above - the program "molecules02.bas" is the first step on the way to develop interesting solutions for molecular graph analysis
Features
- Graphs
- Topological indices
- BASIC
- Chemistry
Project Samples
