Depicting chemicals with Azure Functions
A guide to quickly setup an Azure function to draw chemical structures from SMILES strings.
This uses the docker image provided by the CDK project to generate image files of a molecular structure based on a SMILES string. Not only is this potentially useful as a component in a larger application, but it also demonstrates using a docker image within an Azure Function. Running this as a function allows it to be run from just pennies a day, but could also be quickly scaled for more demanding solutions.
PowerShell deployment
This should work from a local PowerShell session after using Connect-AzAccount to authenticate, or from Azure Cloud Shell.
The script builds out an Azure Function within a new App Service Plan- plus an associated Storage Account and Application Insights. The Azure function pulls the Docker Image from the Docker Hub.
1#Script to deploy SMILES depiction function
2
3#Parameters
4#Set these variables
5$appName= "cdkdepict01" #Short Name for Application used in Naming Convention
6$tags= @{"tag-service"="SMILES"} #Tags to apply to the Resource Group and Resources.
7$subscriptionName= "Pay-As-You-Go" #The Subscription to deploy to
8$location= "Central US" #The Azure Region to deploy to.
9
10#Determine the resource names using a naming convention
11$resourceGroupName= $AppName+"-rsg"
12$functionName= $AppName+"-fun"
13$appServicePlanName = $AppName+"-asp"
14$storageAccountName = $AppName+"sto"
15
16#Switch to the correct subscription
17 $context = Set-AzContext -SubscriptionName $subscriptionName
18
19"-- Creating Resource Group "+$resourceGroupName +" in " + $location
20 $resourceGroup = New-AzResourceGroup -Location $location -Name $resourceGroupName -tag $Tags
21
22"-- Creating App Service Plan "+$appServicePlanName
23 $appServicePlan = New-AzAppServicePlan -Location $location -Tag $tags -ResourceGroupName $resourceGroupName `
24 -Name $appServicePlanName -Tier "Basic" -WorkerSize "Small" -NumberofWorkers 1 -Linux
25
26"-- Creating Storage Account "+$storageAccountName
27 $storageAccount = New-AzStorageAccount -ResourceGroupName $resourceGroupName -Name $storageAccountName `
28 -SkuName "Standard_LRS" -Location $location -Kind Storage -Tag $tags
29
30"-- Creating Function "+$functionName+" from Docker Hub image"
31 $newFunction = New-AzFunctionApp -Name $functionName -ResourceGroupName $resourceGroupName -DockerImageName "simolecule/cdkdepict" `
32 -PlanName $appServicePlanName -StorageAccountName $storageAccountName -Tag $tags
33
34"-- Finished"
Once executed the resulting web page, with examples, should be available at https://appname-fun.azurewebsites.net/ (replace appname with the value used in the script.)
