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Compounds filtering #30

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rubbs14 opened this issue Oct 29, 2024 · 1 comment
Open

Compounds filtering #30

rubbs14 opened this issue Oct 29, 2024 · 1 comment

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@rubbs14
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rubbs14 commented Oct 29, 2024

It would be great to add some custom substructure filters to eliminate some undesired chemistry. NIBR filters built-in in the contrib dir is a good starting point, but it's single-threaded so it needs a bit of a speedup. Custom FilterCatalog modules can be also added
@rubbs14
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rubbs14 commented Oct 29, 2024

NIBR implementation:
Contrib/NIBRSubstructureFilters

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