Authors: Vasilyev, Alexander
Stevanović, Dragan 
Title: MathChem: A python package for calculating topological Indices
Journal: Match
Volume: 71
Issue: 3
First page: 657
Last page: 680
Issue Date: 14-Apr-2014
Rank: M21
ISSN: 0340-6253
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.
Publisher: Faculty of Sciences, University of Kragujevac
Project: Slovenian Research Agency, Projects P1-0285 and J1-4021
Graph theory and mathematical programming with applications in chemistry and computer science 

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