TLDR:extrema: Difference between revisions
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(Created page with "== 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 cha...") |
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Revision as of 05:37, 8 August 2022
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