You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The rdkit smarts query has maximum matches set to 1000. I believe that is too low, many simulations have many thousands of molecules and it prevents SMARTs from being used to select a class of them. I'd like to bump the maximum up to 10000. That still prevents wasted computation but is better for large simulations. I have implemented this in PR #3470.
It would also be possible to add a max_matches keyword to the rdkit_kwargs.
The text was updated successfully, but these errors were encountered:
The rdkit smarts query has maximum matches set to 1000. I believe that is too low, many simulations have many thousands of molecules and it prevents SMARTs from being used to select a class of them. I'd like to bump the maximum up to 10000. That still prevents wasted computation but is better for large simulations. I have implemented this in PR #3470.
It would also be possible to add a max_matches keyword to the rdkit_kwargs.
The text was updated successfully, but these errors were encountered: