Brief introduction to RDKit with Python.
This tutorial was created for the School on Chemoinformatics in Munich, 17-21 October 2016 (BigChem project).
- 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
Html-version of Jupyter notebook
Archive with the notebook and all input/output files
© Pavel Polishchuk 2010-2017