Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit |
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| Authors: | Noel M O'Boyle Chris Morley Geoffrey R Hutchison |
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| Affiliation: | (1) Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, UK;(2) Cambridge Crystallographic Data Centre, 12 Union Road, CB2 1EZ Cambridge, UK;(3) OpenBabel Development Team, USA;(4) Department of Chemistry, University of Pittsburgh, Chevron Science Center, 219 Parkman Avenue, 15260 Pittsburgh, PA, USA |
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| Abstract: | Background Scripting languages such as Python are ideally suited to common programming tasks in cheminformatics such as data analysis and parsing information from files. However, for reasons of efficiency, cheminformatics toolkits such as the OpenBabel toolkit are often implemented in compiled languages such as C++. We describe Pybel, a Python module that provides access to the OpenBabel toolkit. |
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