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IUPAC Names

Jul 30, 2013

IUPAC Names

Jul 30, 2013

This script provides a method for generating IUPAC names (where possible) from the structures in a data set using the web services provided by the NCI/CADD group at the National Institutes of Health.

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

Version

This script is for StarDrop 6.5 for either Windows® or Mac®. To find out which version you have installed, start StarDrop and select the Help->About menu

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@optibrium.com for assistance.

To install this script on Windows:

  • Ensure that you have saved your work and close StarDrop
  • Download the file StarDrop Script – IUPAC Name.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
  • Download the file StarDrop Script – IUPAC Name.zip
  • In your user area, navigate to the StarDrop Python folder (on Windows this is in C:\Users\username\AppData\Roaming\StarDrop\py, on macOS this is in ~/StarDrop/py)
  • Extract the contents of StarDrop Script – IUPAC Name.zip into this folder overwriting any existing files
  • You should now see a folder called IUPAC Name and a folder called Utils
  • Start StarDrop

To use this script…

…ensure you have opened a data set which contains a column of structures. Click on the Custom Scripts->NIH web service: Generate IUPAC name menu item in StarDrop. If there is no data set open (or the open data set does not contain any structures) it will give a message saying that the operation is not possible. Once complete, the script will create a copy of the data set and add a new column next to the structure column which contains the IUPAC names. Where the service does not return a IUPAC name the value “unknown” will be displayed. Please note: for large data sets this operation may take some time.