https://github.com/rdkit/ugm_2014

Materials from the 2014 RDKit UGM
https://github.com/rdkit/ugm_2014

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Materials from the 2014 RDKit UGM

• Host: GitHub
• URL: https://github.com/rdkit/ugm_2014
• Owner: rdkit
• Created: 2014-10-17T04:11:14.000Z (about 10 years ago)
• Default Branch: master
• Last Pushed: 2015-04-14T14:35:44.000Z (over 9 years ago)
• Last Synced: 2024-03-25T20:06:01.127Z (9 months ago)
• Language: JavaScript
• Size: 54.8 MB
• Stars: 9
• Watchers: 5
• Forks: 11
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
UGM_2014

========

Materials from the 2014 RDKit UGM

Lightning Talks

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**mmp_wrapper.py**

Paul Czodrowski

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**sdf2ppt - Create Powerpoints from SDFiles**

Daniel Kuhn

Slides [Presentations/Kuhn_LT_sdf2ppt.pdf](Presentations/Kuhn_LT_sdf2ppt.pdf)

GitHub [sdf2ppt](https://github.com/dkuhn/sdf2ppt)

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Presentations / Tutorials

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**State of the toolkit**

Greg Landrum

Slides: [Presentations/Landrum_StateOfTheToolkit.pdf](Presentations/Landrum_StateOfTheToolkit.pdf)

IPython Notebook: [Download](Notebooks/Whats_new.ipynb) [View](http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2014/master/Notebooks/Whats_new.ipynb)

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**Patent chemoinformatics with SureChEMBL and RDKit**

George Papadatos

Slides: [Presentations/Papadatos_SureChEMBL.pdf](Presentations/Papadatos_SureChEMBL.pdf)

IPython Notebook: [Download](Notebooks/Vardenafil.ipynb) [View](http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2014/master/Notebooks/Vardenafil.ipynb)

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**Working with Conformers from Molecular Dynamics Simulations in the RDKit**

Sereina Riniker

Slides: [Presentation/Riniker_ConformerParser.pdf](Presentations/Riniker_ConformerParser.pdf)

IPython notebook: [Download](Notebooks/usage_confparser.ipynb) 

[View](http://nbviewer.ipython.org/github/rdkit/UGM_2014/blob/master/Notebooks/usage_confparser.ipynb) 

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**Nonadditivity analysis with the RDKit**

Christian Kramer

Slides: [Presentations/Kramer_NonadditivityAnalysis.pdf](Presentations/Kramer_NonadditivityAnalysis.pdf)

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**Mining the CSD for matched molecular crystal structures**

Ilenia Giangreco

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**Using RDKit without RDKit - Beaker update**

Michal Nowotka 

Slides: [Presentations/Nowotka_Beaker](Presentations/Nowotka_Beaker). Live version of the slides [here](https://mnowotka.github.io/presentations/beaker_update/#/)

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**MolGears: A cheminformatics tool for bioactive molecules**

Adrian Jasinski

Slides: [Presentations/Jasinski_MolGears.pdf](Presentations/Jasinski_MolGears.pdf)

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

Jan Holst Jensen

Slides: [Presentations/Jensen_PyPL.pdf](Presentations/Jensen_PyPL.pdf)

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**Python3 support in the RDKit**

Riccardo Vianello

Slides: [Presentations/Vianello_Python3Support.pdf](Presentations/Vianello_Python3Support.pdf)

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**Being more reactive - Expanded chemical reaction support in the RDKit**

Nadine Schneider

Slides: [Presentations/Schneider_BeingMoreReactive.pdf](Presentations/Schneider_BeingMoreReactive.pdf)

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**Reaction Informatics with RDKit: An explosive combination**

Roger Sayle

Slides: [Presentations/Sayle_RDKitReactions.pdf](Presentations/Sayle_RDKitReactions.pdf)

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**Matched Molecular Sequences: finding the missing pair**

Gregori Gerebtzoff

Slides: [Presentations/Gerebtzoff_MatchedMolecularSeries.pdf](Presentations/Gerebtzoff_MatchedMolecularSeries.pdf)

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**Scaffold analysis in Python with RDKit and pandas**

Samo Turk

IPython notebook: [Download](Notebooks/Scaffold analysis of ChEMBL data with pandas and RDKit) 

[View](http://nbviewer.ipython.org/github/rdkit/UGM_2014/blob/master/Notebooks/Scaffold%20analysis%20of%20ChEMBL%20data%20with%20pandas%20and%20RDKit/Scaffold%20analysis%20of%20ChEMBL%20data%20with%20pandas%20and%20RDKit%20-%20RDKit%20UGM2014.ipynb) 

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**An interactive SDF viewer**

Axel Pahl

Slides: [Presentations/Pahl_SDFViewer.pdf](Presentations/Pahl_SDFViewer.pdf)

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

Noel O'Boyle

Slides: [Presentations/OBoyle_MatchedSeries.pdf](Presentations/OBoyle_MatchedSeries.pdf)

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**Open-source from/in the enterprise**

Greg Landrum

Slides: [Presentations/Landrum_OpenSource.pdf](Presentations/Landrum_OpenSource.pdf)

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