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Increase SMARTS query maximum matches #3469

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orionarcher opened this issue Nov 29, 2021 · 0 comments
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Increase SMARTS query maximum matches #3469

orionarcher opened this issue Nov 29, 2021 · 0 comments

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@orionarcher
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orionarcher commented Nov 29, 2021

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.

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