科研之友
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摘要
We introduce MathChem, an open-source and cross-platform Python package, aimed at supporting research in mathematical chemistry. MathChem enables researchers 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.
- 出版日期2014
