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Notebooks
Presentations
Tutorials
README.md

README.md

UGM_2013

Lightning Talks

Shape-it with RDKit backend

Jan Domanski

Source: https://github.com/jandom/shape-it-rdkit

Slides: http://slid.es/jandomanski/deck


LiSIs: a Galaxy-based platform for Life Sciences Informatics Research

Christos Kannas

Slides: Presentations/Kannas.LiSIs.lightning.pdf


Making portable applications with RDKIT

Noel O'Boyle

Slides: Presentations/Noel.PortableApps.pdf


Presentations

State of the toolkit

Greg Landrum

Slides: Presentations/Landrum.StateOfTheToolkit.pdf

IPython Notebook: Download View


Benchmarking of 2D Fingerprints and Machine-Learning Methods

Sereina Riniker

Slides: Presentations/Riniker.Benchmarking.pdf


Fraggle, A New Similarity Algorithm

Jameed Hussain

Slides: Presentations/Hussain.Fraggle.pdf


LUCID: Supervised Multidimensional Optimization of Compounds Using Matched Molecular Pairs

Gregori Gerebtzoff

Slides: Presentations/Gerebtzoff.LUCID.pdf


3D Matched Molecular Pair tool using RDKit, the PDB and ChEMBL

Anthony Bradley


Compound Standardization

Francis Atkinson


RDKit Gems

Roger Sayle

Slides: Presentations/Sayle.RDKitGems.pdf


Not just for molecules: Reaction fingerprints

Greg Landrum

Slides: [Presentations/Landrum.Reaction Fingerprints.final.pdf](Presentations/Landrum.Reaction Fingerprints.final.pdf)


Lessons Learnt Using RDKit for Multi-Objective Optimisation

Nicholas Firth

Slides: Presentations/Firth.230913-RDKitUGM.pdf


Creating A Conformer Validation Test Set Using RDKit And The Cambridge Structural Database

Tjelvar Olsson

Slides: Presentations/Olsson_RDKit_UGM_2013.pdf


Bringing MMFF to the RDKit

Paolo Tosco

Slides: Presentations/Tosco.RDKit_UGM2013.pdf


Beaker - RDKit in the Bottle on Tornado

Michal Nowotka

Slides: [Presentations/Nowotka_ChEMBL beaker.pdf](Presentations/Nowotka_ChEMBL beaker.pdf)


Clippy - A Little wx Widget Based On RDKit Web Services

George Papadatos

Slides: Presentations/Papadatos_Clippy_RDKit_UGM2.pdf


Tutorials

ESOL/Diversity Filter

Christos Kannas Slides: Presentations/Kannas.2nd_RDKit_UGM_2013_ESOL.pdf

IPython Notebook: Download View

Supplementary Data: Download

Results: Download

Slides: Presentations/Kannas.2nd_RDKit_UGM_2013_Diversity_Filtering.pdf

IPython Notebook: Download View


Pandas and SciKit Learn

Nikolas Fechner

IPython Notebook: Download View


MMPA

Jameed Hussain

IPython Notebook 1: Download View

IPython Notebook 2: Download View


Other