Brief introduction to RDKit with Python.

This tutorial was created for the School on Chemoinformatics in Munich, 17-21 October 2016 (BigChem project).

Topics covered:

  • Reading/writing molecules
  • Working with molecules. Looping over bonds and atoms, get/set properties, magic properties.
  • 3D structures and conformers
  • Substructure search
  • Descriptors calculation
  • Structural and pharmacophore fingerprints
  • Reactions and combinatorial libraries generation
  • Drawing molecules

Links:

Html-version of Jupyter notebook

Jupyter notebook

Archive with the notebook and all input/output files

© Pavel Polishchuk 2010-2017