“Mathematical Chemistry and ChemoInformatics”

Announcement forwarded on behalf of Prof. Jotun Hein <[email protected]>, Chair of Bioinformatics, Department of Statistics:

Mathematical Chemistry and ChemoInformatics

Would you like an introduction to mathematical chemistry based on the material from a recent book? Then you may want to come to the talk Monday 7th November 2-4 PM in IT Teaching Room, Department of Statistics.

The talk is given by Jotun Hein and William Kurdahl from the science book discussion club.

The book covers the combinatorics of molecules (especially Polya-Counting), their embedding in 3D Euclidian Space, Chirality, Stereoisomers and a series of application using the program MOLGEN. We are motived to study this book since William is working on models of origin life involving small molecules, but it is obvious that the field could be a rich source of statistical problems to work on.

The slides can be found here:  http://preview.tinyurl.com/MoleculeCombinatorics

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:

https://goo.gl/forms/5CuYs96a3XT7Ofrp1

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: https://github.com/rdkit/conda-rdkit

See you tomorrow!

—The Organizers of Comp Chem Kitchen

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: http://tinyurl.com/http-molecombi-coml
  2. An example of an earlier summary lecture can be found at: http://tinyurl.com/Leimkuhler;
  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: http://preview.tinyurl.com/steel16bookreview.

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

CCK-3

Our third  meeting, CCK-3, on Tuesday, July 12th, 2016, will be a little different: it will be a two-parter, CCK-3.1 and CCK-3.2:

The Cambridge Crystallographic Data Centre (CCDC) has been hosting and distributing the Cambridge Structural Database (CSD) for 50 years, and its latest release, CSD 2016, is the “world’s essential database of crystal structures, [with] over 800,000 entries”.


CCK-3.1

1:30-3:30 pm
IT Teaching Laboratory (LG.02) of the Department of Statistics, 24-29 St Giles’, Oxford, OX1 3LB:

Andrew Maloney & Peter Wood (CCDC): CSD Python API Workshop and Hackathon. (We are planning to provide hands-on access to the API, and since  there are only 48 desktops, so you should make sure to book a ticket.)

Register for CCK-3.1.


CCK-3.2

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-3.2.

If you have a 5-minute Lightning Talk you’d like to give, get in touch!

Also, if you have some code you’d like demo, bring your laptop/mobile device.
Refreshments will be provided, including beer. (Thank you to Prof. Phil Biggin and the MRC Proximity to Discovery Fund for supporting CCK.)