Greg Landrum’s RDKit workshop today at CCK-5.1 was excellent: some of the Jupyter notebooks he demoed or used as slides are already available:

https://github.com/rdkit/UGM_2016/tree/master/Notebooks

There are tutorials too.

Enjoy!

Greg Landrum’s RDKit workshop today at CCK-5.1 was excellent: some of the Jupyter notebooks he demoed or used as slides are already available:

https://github.com/rdkit/UGM_2016/tree/master/Notebooks

There are tutorials too.

Enjoy!

Our CCK members might be interested to know Prof. Jotun Hein, Chair of Bioinformatics in the Department of Statistics at the University of Oxford, and his colleagues have decided to spend Michaelmas Term, 2016, on the topics of “Molecule Combinatorics” and “Chemoinformatics”. We will try to focus on the computational and combinatorial aspects of these topics.

We meet at 9 am on Mondays, Wednesdays, and Fridays for 90 minutes in the Department of Statistics, and typically spend about 2 hours preparing. It will probably take about 10 hours per week to participate. We plan to send a review of the first book we will be reading, “Mathematical Chemistry and Chemoinformatics” (2013), to SIAM Review, who have already indicated they are eager to publish it. Jotun also plans to give a 90 minute summary lecture around December 1st, and will also arrange a 4-5 day mini-workshop on the topic at the end of term (possibly November 28th).

- Some information on the planned literature can be found at: http://tinyurl.com/http-molecombi-coml
- An example of an earlier summary lecture can be found at: http://tinyurl.com/Leimkuhler;
- and of a mini-workshop at Slide 6 of the above Lecture;
- and of a review (we are still working on the “Molecular Dynamics” review) at: http://preview.tinyurl.com/steel16bookreview.

If you are interested in participating, please email Jotun Hein at hein AT stats.ox.ac.uk

Here are the slides from Fernanda Duarte’s talk *“Using Valence Bond Theory to Model **(Bio)Chemical Reactivity”* at CCK-2.

Here are the slides from Jerome Wicker, Department of Chemistry, that were presented at CCK-1:

Here are the slides from Michael Charlton, InhibOx, that were presented at CCK-1: