TLDR:extrema

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Purpose

Generate an equivalent number of charged (-2, -1, 0, +1, +2) molecules in the molecular weight and cLogP property space of your input SMILES molecules. These charged molecules can be used as a decoy background for docking to identify the charge preference of your docking setup.

Inputs

  • molecules.ism
  • Number of molecule per charge

Outputs

TBD

Notes

TBD

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