Support covalently bound ligands in inference

[gilep]

The inference documentation lists covalently bound ligands as a feature that is “coming soon”.

Could you clarify whether this feature is expected to be supported by the currently released model once the inference input pipeline is extended? In other words, is the current limitation only in the inference code implementation, or was the released model not trained with support for covalent bonds between ligands and other entities?

[jandom]

Hi there @gilep thanks for your message – this is currently not supported at inference, and the released model was not trained to support covalent binding prediction. If you're interested in developing this feature we're open to collaborate!

Apologies for the late reply, the team was travelling a lot this month.