This script provides the ability to search PubChem, ChEMBL or the PDB for similar compounds in StarDrop.
Version
This integration is available to use with the latest version of StarDrop. 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 Find Similar Compounds in PubChem, ChEMBL or the PDB script for StarDrop
- Exit StarDrop
- Download StarDrop Script – Find Similar Compounds_py3Qt.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
- Exit StarDrop
- Download StarDrop Script – Find Similar Compounds_py3Qt.zip
- In your user area, navigate to the StarDrop Python folder in C:\Users\username\AppData\Roaming\StarDrop
- Extract the contents of the zip file into this folder overwriting any existing files
- You should now see the following folders in the StarDrop folder:
py3\Find Similar Compounds - Start StarDrop
- Exit StarDrop
- Download StarDrop Script – Find Similar Compounds_py3Qt.zip
- Extract the contents of the zip file into this folder overwriting any existing files, you should now see the following folders in the StarDrop folder:
py3\Find Similar Compounds - In your user area, navigate to the StarDrop folder: /Users/username/StarDrop
- Move the unzipped folders, sub-folders, and files into the StarDrop folder, overwriting any existing files
- Start StarDrop
To use Find Similar Compounds in PubChem, ChEMBL or the PDB script
Please select one or more rows in your data set and then click on the Custom Scripts->Find Similar Compounds menu item in StarDrop. From the menu, choose whether to search in PubChem, ChEMBL or the PDB. A dialogue box will appear prompting you to specify a similarity level – all compounds with a similarity above this will be returned which is why a high value is recommended for ChEMBL and PubChem in particular. The chosen database will then be searched and a new column added to your adta set with hyperlinks to the compounds found. You will be prompted to indicate whether you would like a new dataset created containing the compounds found.