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QM-based Solubility (water, DMSO) prediction
Description: Calculates the solvation energy and solubility for a library of molecules in a number of solvents (water and DMSO).
Requirements: This procedure requires 2D or 3D molecules structures.
Output/Results:
You will receive the table with the information as follows:
- Name - name of compound
- Solvation (g/l)
- Solvation energy (kCal/Mol)
Solubility (solvation) - the maximum quantity of solute that can dissolve in a certain quantity of solvent, solvation energy means an energy required to transfer a mole of a solute from a gas phase to solvent.
Accuracy of the prediction: Absolute deviation – 1 kCal (see Proof of consept Solubility).