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

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.


CCK-5.1

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

  • Dr Greg Landrum (VP Life Sciences, KNIME.com; 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.


CCK-5.2

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-5.2.

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.)