2025-143-14

Graph Algorithms for Prediction of Properties of Chemical Compounds Grafové algoritmy pro predikci vlastností chemických sloučenin

Vedoucí práce: M.Sc. Wim Dehaen, Ph.D.

Konzultant: -

Podstata a cíl práce

Since molecules can be conveniently described as graphs, graph algorithms form an important theoretical framework for representation of chemical structures for various tasks in cheminformatics and modeling of properties of chemical entities. This project will be focused on reviewing and extending currently available implementations of molecular descriptors rooted in graph theory. New implementations will be extensively validated on common cheminformatics tasks and made available through an open source software package.

Náplň činnosti studenta

• Review current state of the art regarding graph algorithms for descriptions of chemical structures. • Provide an easy-to-use implementation of a selection of algorithms that are currently not available in open source packages. • Provide validation that the implementation of the selected descriptors is correct.

Doplňující informace

Místo řešení: Ústav informatiky a chemie (143)

Téma je možné zvolit pro následující specializace