lowkc/solv_gnn
GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
This project helps chemists and materials scientists predict how easily a molecule will dissolve in a specific organic solvent. You provide information about the solute and solvent molecules, and it outputs a predicted solvation free energy, which indicates solubility. This is ideal for researchers in chemistry, pharmaceuticals, or materials science who need to understand and predict molecular solubility without extensive lab work.
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Use this if you need to quickly and computationally estimate the solubility of various molecules in organic solvents for drug discovery, material design, or chemical process optimization.
Not ideal if you require predictions for solubility in aqueous solutions or if your primary interest is in a solvent type other than organic solvents.
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Last pushed
Jul 28, 2022
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