CCK-5.1 Quick Poll

If you’re one of the lucky people who have signed up for the CCK-5.1 workshop and hackathon tomorrow, we’d like to know if you have any special interests, so here’s a link to our quick (3-question) poll:

Please bring a laptop to the workshop. If you don’t have an install of RDKit already, we will be installing using conda, according to these instructions:

See you tomorrow!

—The Organizers of Comp Chem Kitchen

CCK-5 [including RDKit workshop]

evotecukCCK-5, on Tuesday, November 1st, 2016, will be another “two-parter” comprised of CCK-5.1 and CCK-5.2. We would like to thank Evotec(UK) Ltd. for supporting this event.

For our fifth meeting, CCK-5.1, on Tuesday, November 1st, 2016, we are honoured to be hosting Greg Landrum; he is the leading developer of the open source cheminformatics toolkit, RDKit.

RDKit is an open source C++ toolkit for cheminformatics with Python, Java and C# wrappers and a number of KNIME cheminformatics nodes. A full overview of its functionality is provided in the documentation.


2:00-4:00 pm
Abbot’s Kitchen, Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR:

  • Dr Greg Landrum (VP Life Sciences,; and Managing Director,T5 Informatics GmbH) will run a hands-on workshop and hackathon on RDKit. Please bring your laptop (Windows, Mac or Linux): and don’t worry if you do not have RDKit installed. We will help you get set up.

A total of 35 places are available, please register early to avoid disappointment. Registration  for CCK-5.1.


5.00 – 6:00 pm
Talks and refreshments/beer, will again be held in the Abbot’s Kitchen in the Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR:

Register for CCK-5.2.

Announcing the “Molecule Combinatorics” and “Chemoinformatics” Discussion Group

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).

  1. Some information on the planned literature can be found at:
  2. An example of an earlier summary lecture can be found at:;
  3. and of a mini-workshop at Slide 6 of the above Lecture;
  4. and of a review (we are still working on the “Molecular Dynamics” review) at:

If you are interested in participating, please email Jotun Hein at hein AT