The snake that fits your brain: Python for computational chemists

COMP 82

Gregory A. Landrum, gregory.landrum@novartis.com, Novartis Institutes for BioMedical Research, Novartis Pharma AG, Postfach, Basel, CH-4002, Switzerland
Because of its easy to understand structure and syntax, extensive standard library, supportive community, and the easy of connecting to external components, Python has attracted a fair amount of attention in the chemistry community. In addition to a large number of open-source projects, multiple vendors of computational chemistry tools have provided Python support for their tools. After a brief overview of the language's history and features, I will present a series of case studies of the use of Python to automate day-to-day tasks and generally make one's life easier. Following this, I will describe a model for using Python to interact with legacy code in a straightforward manner. I will close with a few words about the future directions of the Python language. Since no talk about programming languages and computational chemistry is complete without an example of handling legacy Fortran code, this talk will be incomplete; and we can all be happy for that.
 

Scripting & Programming
8:30 AM-11:45 AM, Monday, August 17, 2009 Walter E. Washington Convention Center -- 146B, Oral

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009