Course Summary
An introduction to Python programming for computational chemists, with all examples drawn from common tasks in cheminformatics, including SMILES and SD file parsing, SMARTS matching, working with databases, and making plots.Duration
2 days.
Objectives
Quickly get up to speed on using Python for cheminformatics, learn more about available tools, and get hands-on practice from a software developer with over 12 years of professional experience in this field.
Audience
Computational chemists who want hands-on experience with Python
Some programming experience (if-statements, for-loops, defining an calling functions, using a text editor and the command-line), as well as knowledge of SMILES, SMARTS, SD files and similar cheminformatics domain experience.
Additional Notes
More details are available at http://dalkescientific.com/training/.
Outline
- an overview of the Python language
- the IPython interactive shell
- plotting with matplotlib
- OpenEye's OEChem
- parsing CSV, SMILES and SD files with Python and OEChem
- substructure matching with SMARTS
- calling other programs
- connecting to a relational database
- other topics (working with R, fingerprints, working with Excel) depending on specific requests
Course Testimonials
This was a great intro to cheminformatics in general and python's application in the field specifically. I'd recommend it to anyone who supports chemists and wants to know what the heck it is they do.
