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Enamine Plug-in for StarDrop

Aug 31, 2018

Enamine Plug-in for StarDrop

Aug 31, 2018

This script enables you to search EnamineStore, a database of commercially available compounds. This will return details about the availability of specific compounds and find those that are structurally similar to your most interesting hits and leads or contain relevant substructures.

The installer file and instructions for how to install and use the script are provided in the following pages…

Version

Please note: These scripts are compatible with StarDrop 7.0, or more recent versions, for either Windows® or macOS®. 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 stardrop-support@optibrium.com and we will be happy to provide download details.

Installation

We have recently updated StarDrop’s scripting to make it easier for everyone to download and install scripts without needing administrator privileges. If you are already using custom scripts that you downloaded and installed while using a previous version of StarDrop, then you will need to download these again (they have all been updated) and follow the installation instructions. If you are using any in-house scripts to access internal systems or databases, or are uncertain about what to do, then please contact StarDrop Support for assistance.

To install this script on Windows:

  • Ensure that you have saved your work and close StarDrop
  • Download the file StarDrop Script – Enamine.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:

  • Ensure that you have saved your work and close StarDrop
  • For macOS, download the file StarDrop Script – Enamine (macOS).zip
  • For Windows, download the file StarDrop Script – Enamine (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 Enamine in the py folder and a folder called widgetplugins
  • Start StarDrop

To use this script…

…you must first register on the EnamineStore to obtain an appropriate username and password. Having done so, click on the Custom Scripts->Enamine menu item in StarDrop. There are three options on this menu:

  • Sketch structure to use in search… enables you to sketch a structure and search for an exact match, by substructure or similarity to the sketched structure.
  • Search by similarity to selected molecule… provides a shortcut to search by similarity to the molecule you have selected in the StarDrop data set.
  • Search by Enamine ID… enables you to enter a list of Enamine IDs.

For structural searches, you can choose to search Enamine’s Building block, Screening compounds or REAL database, or you can search all of them simultaneously. Having completed the search, details of the compounds found will be returned in a new data set containing supplier information and hyperlinks into the EnamineStore. A maximum of 300 molecules can be returned from each database that you search.

The first time you start a search you will be prompted to log in, but you’ll only need to do this once in each StarDrop session.