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overlapping_assays
overlapping_assays PublicCode and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
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EquivariantMultipoleGNN
EquivariantMultipoleGNN PublicEquivariant GNN for the prediction of atomic multipoles up to quadrupoles.
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- lightweight-registration Public
- glauconic_acid Public
- GNNImplicitSolvent Public
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
- macrocycle-ff-validation Public
Code and data for the paper "Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents"
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