CCK Hackathon: 13 December 2018

TL;DR: CCK Hackathon, In addition to our series of meetings for computational chemists, cheminformaticians, and molecular modelers, we will be hosting a hackathon on Thursday, December 13th, 2018, at 10:00 am – 5 pm in the Computer Suite, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. We will be have experts on hand from the CSD (Cambridge Structural Database) so can run some projects using their Python API. Bring your own ideas and programming problems. Pizza provided. After the hackathon there will be a presentation and discussion session in the Biochemistry seminar room.


Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen” CCK Hackathon, 10 am – 5 pm on Thursday, December 13th, 2018, in the Computer Suite, Department of Biochemistry, South Parks Road, Oxford. Cambridge Crystallographic Data Centre will be present to help out on projects using the the CSD Python API.

Registration will open soon. Places will be limited.

The hackathon will follow this format:

In advance: assembly of ideas and teams via website. On the day:

  • 10.00 am: Introduction. 
    • Assemble 4-8 teams with some expertise in each.
  • 10.30 am – 12.30 pm: Hacking – design and tools
  • 12.30 – 1.00 pm: Five min updates / requests for input and help
  • 1.00 – 2.00 pm: Lunch
  • 2.00 – 5.00 pm: Hacking
  • 5.00 – 6.00 pm: Lightning summaries of hacked projects.

Pizza and refreshments will be provided.


We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.

About CCK

Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.

We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.

In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.

If you’re interested in giving a talk, here are some possible topics:

  • Software development (e.g.: Python, C, C++, CUDA, shell, Matlab);
  • Optimizing force field parameters & EVB models;
  • Cheminformatics (e.g.: RDKit);
  • X-ray and NMR crystallography, including small molecule and macromolecular;
  • Protein & RNA modeling, including Molecular Dynamics;
  • Virtual screening and Docking;
  • Machine Learning;
  • Quantum Methods, including DFT.

Bring your laptops, by the way, if you have something you’d like to show!

Please pass this message on to friends, colleagues, and students who may be interested too!

The main CCK web site is:
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up…

—Garrett, Richard, Phil

[email protected]
[email protected]