The code was heavily revisited and adapted to Blender 2.93, in which, luckily, they re-introduced the Texture painting feature for the MLP. This is now organized in nodes, so one can adjust some visual details for visualization of the lipophilic potential of the molecules.
The Electrostatic potential is now represented with a different trick: we could not use particles flowing along the potential lines, so we made the lines as objects (cylinders), and painted them with a texture that alternates alpha and a white emitter. If you don't see them in render, try increasing the size of the cylinders.
The Game engine has been dismissed, but there are voices that the Blender team is working to bring it back within Blender, which will be great (when it happens!).
Please test and let us know of any results (things working well or not working)