MathChem: a Python package for calculating topological indices (Seminar DM)

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MathChem: a Python package for calculating topological indices

Alexander Vasilyev

Torek, 21. januar 2014, od 10-12, Plemljev seminar, Jadranska 19

Povzetek: We introduce MathChem, an open-source and cross-platform Python package, aimed at supporting research in mathematical chemistry. MathChem enables re- searchers to load batches of molecules or molecular graphs from external files or NCI online database, calculate topological indices, perform statistical analyses and visualize the results. As a Python package, MathChem is easily integrable with Sage and other Python libraries such as NumPy and SciPy, which offer numerous further options for analysis of calculated data. The use of MathChem is illustrated on a number of examples.

Homepage of the project: [1]


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Seminar za diskretno matematiko

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