Materials from the 2014 RDKit UGM
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Notebooks
Presentations
Agenda.pdf
README.md

README.md

UGM_2014

Materials from the 2014 RDKit UGM

Lightning Talks

mmp_wrapper.py

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