Predicting formation energy of small organic compounds

As part of my research, I need to calculate formation energy of some organic compounds in solid state.
Is it possible to calculate this using KNIME (even for gas state)?
If so, where can I find an explanation of how to do this and is there a workflow available??
The only data available on these compounds is SMILES.

Hi @Mazal

Welcome to the forum :slight_smile:
The only way to do so (at least that I am aware of) is to use Python and the according libraries within a Python Scripting node. You can find more information on how to handle chemistry data types between KNIME and Python HERE. There are no out-of-the-box nodes available for this.

Maybe also worth asking in the Cheminformatics Section of the forum, I am unfortunately not an expert in this subject.



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