Materials from the 2016 RDKit UGM
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README.md

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

What's new: Notebooks/Whats New.ipynb

Bonus material, not actually from the UGM:

A brief introduction to the RDKit: 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