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529-0002-00L 6 Credits MSC D-CHAB

Algorithms and Programming in Chemistry

Lecturers & Examiners: Prof. Dr. Sereina Riniker, Dr. Gregory Landrum
VVZ CR 4.8

Last Updated: 2026-06-03 00:14:04

Abstract

Introduction to algorithms with a special focus on chemistry:Design of algorithms, data structures and modern C++, search and sort algorithms, graph algorithms, numerical algorithms, algorithms in cheminformatics and bioinformaticsProgramming language: C++

Objective

Development of programming skills and craftsmanship in order to be able to deal with the complexity of computer applications in chemistry.

Content

Introduction to algorithms with a special focus on chemistry: Design of algorithms, data structures and modern C++, search and sort algorithms, graph algorithms, numerical algorithms, algorithms in cheminformatics and bioinformatics Programming language: C++

Resources

Lecture Notes

Script will be available onwww.riniker.ethz.ch.

Literature

Recommended textbooks: 1) T.H. Cormen, C. E. Leiserson, R. L. Rivest, C. Stein (2022), "Introduction to Algorithms (4th Edition)", MIT Press. 2) B. Stroustrup (2024), "Programming – Principles and Practice Using C++ (3rd Edition)", Addison-Wesley.

Learning Materials (Links)

General Information

Language
English
Levels
MSC
Frequency
Yearly recurring

Examination

Type
session examination
Mode
oral 30 minutes

Course Components

Type Title Time & Place Hours
lecture with exercise Algorithms and Programming in Chemistry
  • Wed 13:45-15:30 (HCI H 2.1)
  • Thu 11:45-12:30 (HCP G 24)
3 h weekly

Offered In