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EquivariantMultipoleGNN
EquivariantMultipoleGNN PublicEquivariant GNN for the prediction of atomic multipoles up to quadrupoles.
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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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rinikerlab/lightweight-registration’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 - reeds_protonation_tautomers Public
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Influence of the fluorophore mobility on distance measurements by gas phase FRET
rinikerlab/C-REMDforFRET’s past year of commit activity - Ensembler Public
Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, co…
rinikerlab/Ensembler’s past year of commit activity - molecular_time_series Public
Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
rinikerlab/molecular_time_series’s past year of commit activity - MD_and_NMR_Relaxometry Public
rinikerlab/MD_and_NMR_Relaxometry’s past year of commit activity
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