UGM 2016
Materials from the 2016 RDKit UGM in Basel.
Lightning Talks
One central tool for Cheminformatics
Guillaume Godin
Slides: Presentations/Godin_OneCentralTool_Lightning.pdf
3D pharmacophores in the RDKit
Nikolaus Stiefl
Notebook: Notebooks/Stiefl_RDKitPh4FullPublication.ipynb
Presentations / Tutorials
Greg Landrum
State of the toolkit: [Notebooks/State of the toolkit.distrib.ipynb](Notebooks/State of the toolkit.distrib.ipynb)
What's new: [Notebooks/Whats New.ipynb](Notebooks/Whats New.ipynb)
Bonus material, not actually from the UGM:
A brief introduction to the RDKit: [Notebooks/Brief Introduction.ipynb](Notebooks/Brief Introduction.ipynb)
An RDKit-centric intro to git and github
Greg Landrum and Nadine Schneider
Slides: Presentations/Landrum_Schneider_GitHub_Git_and_RDKit.pdf
Molecule selectivity prediction for serine proteases
Simon Ruedisser
Notebook: Presentations/Ruedisser_SelectivityProteases_talk.ipynb
Chemically meaningful ring perception: An open-source implementation of the Unique Ring Families approach
Florian Flachsenberg
Slides: Presentations/Flachsenberg_RingDecomposerLib.pdf
Boosting RDKit molecular simulations through OpenMM
Paolo Tosco
Slides: Presentations/PaoloTosco_OpenMM_RDKit_integration.pdf
Data Pipelines and Mol_Lists: RDKit Tools for the Jupyter Notebook
Axel Pahl
Notebook: Notebooks/Pahl_NotebookTools_Tutorial.ipynb
Matched Molecular Series: Measuring SAR Transferability
Emanuel Ehmki and Christian Kramer
Slides: Presentations/Ehmki_and_KramerMatchedMolecularSeries.pdf
How to develop RDKit nodes for KNIME workflows
Manuel Schwarze
Slides: Presentations/Schwarze_RDKit_UGM_Oct_2016_How_to_Develop_New_RDKit_Nodes.pdf
Five not-so-easy pieces: Tautomers, nucleic acids, inorganics, reactions, and SMIRKS
Roger Sayle
Slides: Presentations/Sayle_RDKitTautomers.pdf
The origin of three dimensionality in drug-like molecules
Nathan Brown
Slides: Presentations/Brown_OriginsOf3D.pdf
The Novartis Chemical Universe - Searching astronomically large spaces
Brian Kelley
Slides: Presentations/BrianKelley-NovartisChemicalUniverse.pdf
Higher Quality Chemical Depictions: Lessons Learned and Advice
John Mayfield
Slides: Presentations/JohnMayfield_Depiction.pdf
Faster similarity queries using RDKit, binary fingerprints and relational databases
Riccardo Vianello
Slides: Presentations/Vianello_FasterSimilarityQueries.pdf
QSAR/ML tutorial
Nikolas Fechner
Notebooks:
Implementing RDKit nodes for KNIME
Manuel Schwarze
Slides: Presentations/Schwarze_RDKit_UGM_Oct_2016_Workshop_Writing_RDKit_KNIME_Nodes_Hands-On.pdf