Version
This script is for the latest version of StarDrop for either Windows or Mac. To find out which version you have installed, start StarDrop and select the Help>About menu
If you are using an older version of StarDrop, please contact us at support@optibrium.com and we will be happy to help install this script on your StarDrop client.
Installing and using the script
Windows with .zip file
- Exit StarDrop
- Download StarDrop script-ChemAIRS Windows.zip
- Extract the contents of the zip file
-
Double-click InstallChemAIRS.bat to run the automatic installer
- Start StarDrop
macOS with .zip file
- Exit StarDrop
- Download StarDrop script-ChemAIRS Mac.zip
-
Extract the contents of the zip file
- In your user area, navigate to the StarDrop folder: /Users/username/StarDrop/py3
-
Move the chemAIRS folder into the py3/ folder, overwriting any existing files
- Start StarDrop
The first time you use the chemAIRS script within StarDrop, you will be asked for an API key. To create your API key:
- Log in to chemical.ai with your credentials and navigate to your Personal Settings by clicking your profile icon in the top right of the screen.
- Open the API key settings and click the green +Create button. Give your API a name and select the authorised modules for use.
- Copy the key and open StarDrop.
- In StarDrop, navigate to the Custom Scripts>ChemAIRS menu and choose Set API Configuration.
- Input the domain you use to access the chemical.ai website, and then paste in your API key. Click OK to save this configuration.
This will then be saved so that you do not need to enter it each time.
To perform a synthetic accessibility analysis:
- Select your desired compounds, navigate to the Custom Scripts>ChemAIRS menu and choose SAScore Calculation.
- Click Refresh SAScore Results from the same menu to return your results. Depending on the size of your data set, you may need to wait a few minutes for all your results to be complete. If needed, you can save your project and close StarDrop. You will be able to refresh and access the results the next time you open this data set.
To perform a retrosynthetic analysis:
- Select your desired compounds, navigate to the Custom Scripts>ChemAIRS menu and choose Retrosynthetic Search.
- Click the ChemAIRS Link generated in your data table to view your results within the chemical.AI browser.
Installation files
Windows with .zip file
- Exit StarDrop
- Download StarDrop script-ChemAIRS Windows.zip
- Extract the contents of the zip file
-
Double-click InstallChemAIRS.bat to run the automatic installer
- Start StarDrop
macOS with .zip file
- Exit StarDrop
- Download StarDrop script-ChemAIRS Mac.zip
-
Extract the contents of the zip file
- In your user area, navigate to the StarDrop folder: /Users/username/StarDrop/py3
-
Move the chemAIRS folder into the py3/ folder, overwriting any existing files
- Start StarDrop
How to use the script
The first time you use the chemAIRS script within StarDrop, you will be asked for an API key. To create your API key:
- Log in to chemical.ai with your credentials and navigate to your Personal Settings by clicking your profile icon in the top right of the screen.
- Open the API key settings and click the green +Create button. Give your API a name and select the authorised modules for use.
- Copy the key and open StarDrop.
- In StarDrop, navigate to the Custom Scripts>ChemAIRS menu and choose Set API Configuration.
- Input the domain you use to access the chemical.ai website, and then paste in your API key. Click OK to save this configuration.
This will then be saved so that you do not need to enter it each time.
To perform a synthetic accessibility analysis:
- Select your desired compounds, navigate to the Custom Scripts>ChemAIRS menu and choose SAScore Calculation.
- Click Refresh SAScore Results from the same menu to return your results. Depending on the size of your data set, you may need to wait a few minutes for all your results to be complete. If needed, you can save your project and close StarDrop. You will be able to refresh and access the results the next time you open this data set.
To perform a retrosynthetic analysis:
- Select your desired compounds, navigate to the Custom Scripts>ChemAIRS menu and choose Retrosynthetic Search.
- Click the ChemAIRS Link generated in your data table to view your results within the chemical.AI browser.