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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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- qmmm_reeds Public
rinikerlab/qmmm_reeds’s past year of commit activity - reeds Public
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
rinikerlab/reeds’s past year of commit activity - lightweight-registration Public
rinikerlab/lightweight-registration’s past year of commit activity - glauconic_acid Public
rinikerlab/glauconic_acid’s past year of commit activity - GNNImplicitSolvent Public
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
rinikerlab/GNNImplicitSolvent’s past year of commit activity
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