Mathchem. a python package for mathematical chemistry calculations. Together with Sage or SciPy it can be used in QSAR/QSPR research. The package allows to read various molecular file formats, retreive data from online NCI database using search query, import graph structure from Sage and NetworkX graphs structures or parse a g6 string.

References in zbMATH (referenced in 1 article )

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  1. Sedlar, Jelena; Stevanović, Dragan; Vasilyev, Alexander: On the inverse sum indeg index (2015)