TLDR:extrema: Difference between revisions

From DISI
Jump to navigation Jump to search
(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...")
 
m (Khtang moved page TLDR:Extrema to TLDR:extrema without leaving a redirect)
 

Latest revision as of 05:29, 9 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