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jimmyjbling / VirtualDrugBuffet

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`CurateMixture` should have mixture separation options #8

Closed jimmyjbling closed 1 month ago

jimmyjbling commented 1 month ago

Two things here:

  1. If you pass a SMILES where there is a mixture but the other side of this mixture is just H, it should know to just standardize this to just drop the H only side and ignore the other side. This would make the it a SMILES modification step, but needs to still be run before some other steps (like the Neutralize step). Should be able to resolve this using deps
  2. Should be an option to make it that you can keep the bigger part of mixture (or the one without inorganic molecules)

This will require making new rankings (see issue #9 )