Venkata Krishnan Ramaswamy

Thank you @leeping , That's helpful. As suggested I'll run some tests by changing the settings (trust0 and maxiter) and see how it affects the performance. And then also insert...

Hi @Yoshanuikabundi , as suggested during the follow-up workshop, I loosened the convergence criteria for ForceBalance to check if I get any speed improvement without loss of accuracy. By changing...

> @rvkrishnan30 I'm getting to this today, but I'm unable to reproduce the slow runtime on this molecule - it just ran using an openeye-less env in a little over...

> Could you share your bespokefit run command, the output of running conda list, and input SDF/SMILES for the entire run? It looks like we're getting different results from the...

Thank you @j-wags and @SimonBoothroyd. I'll make a note of it so we assign stereochemistry before passing a molecule to the fragmenter.