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kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens
https://syndirella.readthedocs.io/en/latest/
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Batch compounds by number of atom difference to base #9

Closed kate-fie closed 7 months ago

kate-fie commented 7 months ago

Need to add batching functionality to batch compounds to place based on number of atoms different to base compound. Need to do this to have an even sampling of placements.