Using the ligand overlay functionality in Hermes 2023.1 or 2023.2 on Linux fails with an error about reading the initialisation file

Modified on Mon, 20 Jan at 3:35 PM

Hermes 2023.1 or 2023.2 may fail to run the ligand overlay tool with the following error:
MoleculeGeometryPreferences: there was a problem initialising Mogul: errors=Problem reading initialisation file
This issue is resolved in the 2023.3 release.

To enable this to work with 2023.1 or 2023.2 releases, a workaround is to set CCDC_MOGUL_INITIALISATION_FILE to the mogul.ini file in your Hermes installation, e.g.

export CCDC_MOGUL_INITIALISATION_FILE=/home/user/CCDC/ccdc-software/hermes/bin/mogul.ini

before starting Hermes.

Was this article helpful?

That’s Great!

Thank you for your feedback

Sorry! We couldn't be helpful

Thank you for your feedback

Let us know how can we improve this article!

Select at least one of the reasons
CAPTCHA verification is required.

Feedback sent

We appreciate your effort and will try to fix the article