Optibrium Community


Chemical Identifier Resolver

Sep 22, 2023

This script enables the user to generate chemical identifiers (where possible) from the molecular structures in a data set using the web services provided by the NCI/CADD group at the National Institutes of Health. The chemical identifiers available from this script are:

  • Chemical Formula
  • CAS registry number
  • IUPAC name
  • Standard InChl
  • Standard InChl key

The user can select which identifiers to generate.

This script produces a set of columns populated with the selected structural chemical identifiers for each molecular structure in a StarDrop data set following standard scientific naming conventions. Additionally, the Chemical Formula identifier may allow the user to implement certain quantitative analyses (using atom counts) more easily within the StarDrop client. This script improves upon the previous “IUPAC Name” and “InChl Keys” scripts by consolidating them into one menu entry in StarDrop’s Custom Scripts menu and providing access to additional chemical identifiers.


This integration is available to use with StarDrop 7.3, 7.4, and 7.5 (Windows and 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 (7.2 and earlier), please contact us at [email protected] and we will be happy to help install this script on your StarDrop client.

Installing and using the Chemical Identifier Resolver script for StarDrop

To install this script on Windows:

To install this script on macOS or Windows:

  • Exit StarDrop
  • Download the appropriate file for your StarDrop client:
  • In your user area, navigate to the StarDrop Python folder (on Windows, this is in C:\Users\username\AppData\Roaming\StarDrop\py3, on macOS, this is in ~/StarDrop/py3)
  • 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:
  • Start StarDrop

To use the Chemical Identifier Resolver script

Please ensure that you have opened a data set which contains a column of structures. Click on the Custom Scripts->Chemical Identifier Resolver 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 that the operation is impossible. If multiple data sets are open, you will be asked to select the dataset for which you intend to calculate identifiers. You will then select the chemical identifiers you would like to retrieve. Once all the desired identifiers have been selected, the script will automatically retrieve all requested identifiers for every compound in your data set. The script will add a new column in the data set for each requested identifier.

Please note: this operation may take some time for large data sets. Alternatively, you may choose to highlight specific rows before starting the script so that this script only retrieves identifiers for the selected compounds (instead of the entire data set).

Note: the NCI/CADD group at NIH make the following disclaimer about the calculations they perform.