Tag Archives: Chemistry

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.

#Script to deploy SMILES depiction function

#Parameters
#Set these variables
$appName=           "cdkdepict01"               #Short Name for Application used in Naming Convention
$tags=              @{"tag-service"="SMILES"}   #Tags to apply to the Resource Group and Resources.
$subscriptionName=  "Pay-As-You-Go"             #The Subscription to deploy to
$location=          "Central US"                #The Azure Region to deploy to.

#Determine the resource names using a naming convention
$resourceGroupName=     $AppName+"-rsg"
$functionName=          $AppName+"-fun"
$appServicePlanName =   $AppName+"-asp"
$storageAccountName =   $AppName+"sto"

#Switch to the correct subscription
    $context = Set-AzContext -SubscriptionName $subscriptionName

"-- Creating Resource Group "+$resourceGroupName +" in " + $location
    $resourceGroup = New-AzResourceGroup -Location $location -Name $resourceGroupName -tag $Tags

"-- Creating App Service Plan "+$appServicePlanName
    $appServicePlan = New-AzAppServicePlan -Location $location -Tag $tags -ResourceGroupName $resourceGroupName `
                        -Name $appServicePlanName -Tier "Basic" -WorkerSize "Small" -NumberofWorkers 1 -Linux

"-- Creating Storage Account "+$storageAccountName
    $storageAccount = New-AzStorageAccount -ResourceGroupName $resourceGroupName -Name $storageAccountName `
                        -SkuName "Standard_LRS" -Location $location -Kind Storage -Tag $tags

"-- Creating Function "+$functionName+" from Docker Hub image"
    $newFunction = New-AzFunctionApp -Name $functionName -ResourceGroupName $resourceGroupName -DockerImageName "simolecule/cdkdepict" `
                        -PlanName $appServicePlanName -StorageAccountName $storageAccountName -Tag $tags

"-- 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.)