QM Conformer & Tautomer Predictor

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures you use for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculations and for Jaguar pKa calculations, for example.

This is a companion discussion topic for the original entry at https://kni.me/w/jprvzvl4PJugutK7

has anyone gotten this workflow to run? my license is configured appropriately and other Schrodinger nodes and workflows work fine. The issue seems to be with the “conformer and tautomer predictor” node - it gives series of errors, beginning with “no JobID found” and later unrecognized arguments. I think the issue is with the temp files or the underlying py file.

I haven’t used this workflow (or its associated extensions) myself, but let’s ping @Schroedinger and see if they can provide additional insight.


This workflow has been updated and we would recommend you to use the workflow version available for the 2020-3 release of the Schrodinger Suite.
However if you are using older version please replace the node with a new node and configure the workflow from scratch to avoid issues.
The updated version of the workflow will print a warning message regarding this, however if you do use 2020-2 release, please make sure you delete the node and replace and reconfigure it from scratch and this should resolve the issue.

If you continue to see problems, please do not hesitate to contact us by emailing help@schrodinger.com and we would be happy to help further anytime.

Many thanks,