Materials from the 2016 RDKit UGM
Jupyter Notebook Python
Switch branches/tags
Nothing to show
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Failed to load latest commit information.
Notebooks finish adding Nik's contribution (oops); add Nov 28, 2016
Presentations Add files via upload Nov 21, 2016
Tutorials rename again Nov 28, 2016
Agenda.pdf setup Oct 22, 2016 typo Nov 28, 2016

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


Implementing RDKit nodes for KNIME

Manuel Schwarze

Slides: Presentations/Schwarze_RDKit_UGM_Oct_2016_Workshop_Writing_RDKit_KNIME_Nodes_Hands-On.pdf