Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
10 03 08 - Filed in: Cheminformatics Programming
Noel M O'Boyle, Chris Morley and Geoffrey R Hutchison have just published a paper in Chemistry Central describing Pybel an open source, cross-platform, OpenBabel toolkit to Python programmers.
Chemistry Central Journal 2008, 2:5doi:10.1186/1752-153X-2-5, http://www.journal.chemistrycentral.com/content/2/1/5
Pybel wraps the direct toolkit bindings to simplify common tasks such as reading and writing molecular files and calculating fingerprints. Extensive use is made of Python iterators to simplify loops such as that over all the molecules in a file. A Pybel Molecule can be easily interconverted to an OpenBabel OBMol to access those methods or attributes not wrapped by Pybel.
Chemistry Central Journal 2008, 2:5doi:10.1186/1752-153X-2-5, http://www.journal.chemistrycentral.com/content/2/1/5
Pybel wraps the direct toolkit bindings to simplify common tasks such as reading and writing molecular files and calculating fingerprints. Extensive use is made of Python iterators to simplify loops such as that over all the molecules in a file. A Pybel Molecule can be easily interconverted to an OpenBabel OBMol to access those methods or attributes not wrapped by Pybel.
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