AWS:Merge and download results

Prerequisites

github personal access token & DOCK repository access rights (https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/creating-a-personal-access-token)

aws account & credentials (https://docs.aws.amazon.com/general/latest/gr/aws-sec-cred-types.html#access-keys-and-secret-access-keys)

Step 1: Create an EC2 instance

Go to AWS dashboard, look up EC2 in the search bar and click the link.

Navigate to "instances" tab and select "Launch Instance"

For Instance Type, find an instance appropriate for your analysis workload. You can't go wrong with more vCPUs and Memory, so a t2.xlarge or t2.2xlarge will work just fine for just about any workload.

Next, create a new key pair for your instance. Use RSA encryption and give it a descriptive name, making sure to save the .pem or .ppk file somewhere you will remember it.

Finally, configure the storage available to your instance. Depending on how many poses your docking run produced, you may want just a few GB, or a few TB.

Now launch your instance, this will bring you to a page showing your instance's ID. Click on that ID to view the details of your instance.

Step 2: Connect to your EC2 instance and install required software

In your instance's details page, find it's public ipv4 address.

Using your preferred ssh client, connect to your instance. The default username on ec2 instances is ec2-user, meaning your ssh command should look as follows:

ssh -i /path/to/my/key.pem ec2-user@54.221.XXX.XXX

Once logged in to your instance, you will need to install all dependencies:

• git
• DOCK
• python3.8

git:

sudo yum install git

DOCK:

git clone https://github.com/docking-org/DOCK.git

python3.8:

sudo amazon-linux-extras enable python3.8
sudo yum install python3.8