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Tutorial Details: Python for Molecular Scientists

Date: Tuesday, July 26, 2011, 01:00 pm - 03:00 pm
Location: 575 Walter
Instructor(s): Nicholas P. Labello, MSI

Python is a general purpose programming language with a rich syntax and structure. Easily extensible, Python has been adopted as the language of choice by molecular scientists to search, convert, analyze, and store data from molecular modeling, chemistry, biochemistry, solid-state materials, and other related areas. BioPython, an analog of BioPerl, additionally provides excellent support for biological computing. This tutorial will provide an introduction to reading and writing chemical formats, programmatically generating new chemical structures, and automating common computational tasks such as energy calculations and geometry optimizations.

Level: Advanced
Prerequisites: Knowledge of comp. chemistry methods, UNIX, basic programming