tblaschke/workshop

A set of tutorials that I put together for a series of wokrshops at the University of Bonn in October 2019. These tutorials can be run in any order, but it probably makes the most sense to run them like this.

1. infro/panda_intro.ipynb - an inroduction to using pandas for data manipulation
2. intro/rdkit_intro.ipynb - an introduction to the RDKit as tool for Cheminformatics
3. clustering/kmeans.ipynb - k-means clustering
4. clustering/taylor_butina.ipynb - Taylor-Butina clustering
5. sec_ms/SEC_MS.ipynb - Designing a screeing library for Size Exclusion Chromatography - Mass Spectrometry (SEC-MS)
6. predictive_models/predictive_model_prep.ipynb - preparing data to generate a predictive model
7. predictive_models/running_a_predictive_model.ipynb - practical application of a predictive model
8. hype/dissecting_hype.ipynb - using similarity search to check claims in a recent paper

All of these notebooks can be run on Binder by using the url below. https://mybinder.org/v2/gh/PatWalters/workshop/master