CH-200 / 3 credits

Teacher: Schwaller Philippe

Language: English


Summary

This course offers a comprehensive, practical introduction to computer programming tailored for chemists and chemical engineers. Python is the main language used throughout the course.

Content

Keywords

Python, Cheminformatics, Data Analysis, Data Visualisation

Learning Prerequisites

Required courses

Information, Computation, Communication CS-119(k)

 

Important concepts to start the course

Basic programming knowledge in Python.

If you want to refresh your Python skills before the start, you can go through the "Introduction to Programming" and "Python" tutorials on https://www.kaggle.com/learn.

 

Learning Outcomes

By the end of the course, the student must be able to:

  • Produce chemical data in a machine-readable format
  • Represent molecules and reactions in different chemical representations
  • Apply common Python tools for chemical tasks
  • Visualize chemical data with Python
  • Analyze chemical data with Python

Transversal skills

  • Assess progress against the plan, and adapt the plan as appropriate.
  • Plan and carry out activities in a way which makes optimal use of available time and other resources.
  • Communicate effectively with professionals from other disciplines.
  • Demonstrate the capacity for critical thinking
  • Demonstrate a capacity for creativity.

Teaching methods

1h lecture
2h hands-on exercises (bring your own laptop)

Assessment methods

The assessment will be project-based. During the project, the students will have the opportunity to apply the concepts and techniques they have learned throughout the course to real-world chemical data.

Resources

Virtual desktop infrastructure (VDI)

No

Bibliography

- [MolSSI Education Resources](http://education.molssi.org/resources.html#programming)
- [Greg Landrum's RDKit blog](https://greglandrum.github.io/rdkit-blog/)
- [Esben Bjerrum's Cheminformania](https://www.cheminformania.com)
- [iwatobipens' blog](https://iwatobipen.wordpress.com)- [Pat Walter's Practical Cheminformatics With Open Source Software](https://github.com/PatWalters/practical_cheminformatics_tutorials)

 

 

Moodle Link

In the programs

  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Practical programming in Chemistry
  • Lecture: 1 Hour(s) per week x 14 weeks
  • Exercises: 2 Hour(s) per week x 14 weeks
  • Semester: Spring
  • Exam form: During the semester (summer session)
  • Subject examined: Practical programming in Chemistry
  • Lecture: 1 Hour(s) per week x 14 weeks
  • Exercises: 2 Hour(s) per week x 14 weeks

Reference week

 MoTuWeThFr
8-9     
9-10     
10-11     
11-12     
12-13     
13-14     
14-15   MEB331 
15-16   MEB331 
16-17    
17-18     
18-19     
19-20     
20-21     
21-22     

Thursday, 14h - 15h: Lecture MEB331

Thursday, 15h - 17h: Exercise, TP MEB331

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