Materials from the 2014 RDKit UGM
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Materials from the 2014 RDKit UGM

Lightning Talks

Paul Czodrowski

sdf2ppt - Create Powerpoints from SDFiles

Daniel Kuhn

Slides Presentations/Kuhn_LT_sdf2ppt.pdf

GitHub sdf2ppt

Presentations / Tutorials

State of the toolkit

Greg Landrum

Slides: Presentations/Landrum_StateOfTheToolkit.pdf

IPython Notebook: Download View

Patent chemoinformatics with SureChEMBL and RDKit

George Papadatos

Slides: Presentations/Papadatos_SureChEMBL.pdf

IPython Notebook: Download View

Working with Conformers from Molecular Dynamics Simulations in the RDKit

Sereina Riniker

Slides: Presentation/Riniker_ConformerParser.pdf

IPython notebook: Download View

Nonadditivity analysis with the RDKit

Christian Kramer

Slides: Presentations/Kramer_NonadditivityAnalysis.pdf

Mining the CSD for matched molecular crystal structures

Ilenia Giangreco

Using RDKit without RDKit - Beaker update

Michal Nowotka

Slides: Presentations/Nowotka_Beaker. Live version of the slides here

MolGears: A cheminformatics tool for bioactive molecules

Adrian Jasinski

Slides: Presentations/Jasinski_MolGears.pdf

PYPL: An Oracle cartridge enabling RDKit functions in SQL and PL/SQL

Jan Holst Jensen

Slides: Presentations/Jensen_PyPL.pdf

Python3 support in the RDKit

Riccardo Vianello

Slides: Presentations/Vianello_Python3Support.pdf

Being more reactive - Expanded chemical reaction support in the RDKit

Nadine Schneider

Slides: Presentations/Schneider_BeingMoreReactive.pdf

Reaction Informatics with RDKit: An explosive combination

Roger Sayle

Slides: Presentations/Sayle_RDKitReactions.pdf

Matched Molecular Sequences: finding the missing pair

Gregori Gerebtzoff

Slides: Presentations/Gerebtzoff_MatchedMolecularSeries.pdf

Scaffold analysis in Python with RDKit and pandas

Samo Turk

IPython notebook: Download View

An interactive SDF viewer

Axel Pahl

Slides: Presentations/Pahl_SDFViewer.pdf

Using RDKit for Matched Molecular Series Analysis: When two are not enough

Noel O'Boyle

Slides: Presentations/OBoyle_MatchedSeries.pdf

Open-source from/in the enterprise

Greg Landrum

Slides: Presentations/Landrum_OpenSource.pdf