Materials from the 2014 RDKit UGM
JavaScript CSS HTML
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.


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](Notebooks/Scaffold analysis of ChEMBL data with pandas and RDKit) 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