Overview

Manifold, developed by PostEra, is a web-based tool that allows chemists to assess the synthetic feasibility of novel compounds and proposes routes for synthesis, including availability of building blocks and starting materials from a wide range of suppliers.

In this Manifold integration, StarDrop users can access a range of functionality. This includes the ability to generate a ‘Fast Synthetic Accessibility Score’ and ‘Estimated Synthetic Accessibility Rating’ for molecules, and to propose synthetic routes based on retrosynthetic analysis and a survey of available building blocks and starting materials.

Version

This integration is available to use with StarDrop 7.4 (Windows® and macOS®).

Installation

To install this script on Windows:

• Exit StarDrop
• Download the file: StarDrop Script Manifold.exe
• When the download is complete, double-click the file to run it and follow the instructions (we recommend that you accept the default options provided)
• Start StarDrop

To install this script on macOS or Windows:

• Exit StarDrop
• For macOS, download the file: StarDrop Script Manifold macOS.zip
• For Windows, download the file: StarDrop Script Manifold Windows.zip
• In your user area, navigate to the StarDrop folder (on Windows this is in C:\Users\username\AppData\Roaming\StarDrop, on macOS, this is in ~/StarDrop)
• Extract the contents of the zip file into this folder overwriting any existing files
• You should now see a folder called Manifold in the py3 folder and a folder called widgetplugins
• Start StarDrop

To use this script

The first time you use the script you will need to install a new API token. To do this, click on the Custom Scripts > Manifold menu item and select Change Token. Tokens must be obtained directly from PostEra. If you do not already have a token, you can request one by clicking the Request Token button on the Manifold Token dialogue. This will take you to the request form. The token will authenticate you each time you use this script and will be remembered after you have used it the first time.

Please note, to use this script, you must have a Manifold account. Therefore, if you do not have a Manifold account, follow the link at the top of the request form, or click here to set up your Manifold account.

Once the token is set up, you can access all the features of the Manifold integration in the Custom Scripts > Manifold menu, including Fast Scores, Fast Alerts and Retrosynthetic Analyses.

Fast Synthetic Accessibility Score: calculate a score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise) for all selected molecules. These scores are based on searching the molecules for structural features.

Fast Synthetic Accessibility Alert: alongside the Fast Synthetic Accessibility Score, you can get a categorical alert with a value of None (no potential synthesis issues identified), Low, Medium or High. For a compound where the alert status is not None, Manifold can provide an image that highlights the substructures that present particular problems for synthesis.

Retrosynthetic Analysis: Manifold conducts a deep search available building blocks, starting materials and potential reactions. This generates a retrosynthetic analysis score between 0 (good; easy to synthesise) and 1 (bad; difficult to synthesise), providing a more detailed view on the synthetic accessibility of your chosen compounds (up to 10 compounds can be searched at once). Follow the “Manifold link” hyperlink in the StarDrop data table to see the relevant page in Manifold, and click on the molecule diagram to generate the full Manifold analysis.