University of Primorska
Faculty of Mathematics, Natural Sciences and Information Technologies
Datum / Date: 3.6.13
Čas / Time: 12:00-13:00
Predavalnica / Location: FAMNIT-SEMIN (Kettejeva 1, Koper)
Predavatelj / Lecturer: Alexander Vasilyev
Naslov / Title: Introduction to Mathchem – Python package for calculating topological indices.
Povzetek / Abstract:
Molecular descriptors play an important role in contemporary QSAR/QSPR research. However there is a lack of open-source and cross-platform software able to calculate them
In this talk we introduce Mathchem Python package, give a description of its functionality and provide examples of use Mathchem together with Sage to illustrate a workflow how to read and fi lter data, perform calculations and make some further analysis.
The package allows to read various molecular file formats, retrieve data from on-line the NCI database, import graph structure from Sage and NetworkX or parse a g6 string.