Macs in Chemistry

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myChEMBL and Docker under MacOSX


Following on from the release of ChEMBL 20 earlier in the year we now see the release of the MyChEMBL virtual machines supporting a CentOS-based image, along with the existing Ubuntu version. What might be of interest to Mac OS X users is are myChEMBL Docker images.

Docker is an open platform for building, shipping and running distributed application. Docker scontainers wrap up a piece of software in a complete filesystem that contains everything it needs to run: code, runtime, system tools, system libraries – anything you can install on a server. This guarantees that it will always run the same, regardless of the environment it is running in. Installation under Linux is straightforward and instructions for Mac OS X are provided.

Installation on OS X is more complicated. This is because the standard OS X installation downloads and configures VirtualBox and runs a very lightweight 64-bit Linux with docker installed. Now the problem is, that it won't work in case of myChEMBL. This is because this Virtual Machine has only 20GB of available disk space and our myChEMBL container is 23GB after decompressing. So in order to use it, you first have to resize the volume, which is explained here:

Once done the steps are very simple:

Download the MyChEMBL image from the FTP. Uncompress Load image into docker Run it

Detailed instructions are provided here

After successful completion of the steps above, you can open you browser and go to if you are running docker locally or http://someotherhost/ if you are running docker on some other host. You should then be able to see myChEMBL launchpad page.

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