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lightweight-registration
lightweight-registration Publiclwreg is a lightweight registration system for chemical registration and data storage.
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GNNImplicitSolvent
GNNImplicitSolvent PublicImplicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
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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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- lightweight-registration Public
lwreg is a lightweight registration system for chemical registration and data storage.
rinikerlab/lightweight-registration’s past year of commit activity - TorsionAngularBinStrings Public
(T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.
rinikerlab/TorsionAngularBinStrings’s past year of commit activity - conformational_domino Public
rinikerlab/conformational_domino’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 - amp_qmmm Public
rinikerlab/amp_qmmm’s past year of commit activity - Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations Public
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
rinikerlab/Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations’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 - qmmm_reeds Public
rinikerlab/qmmm_reeds’s past year of commit activity
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