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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".
Repositories
- TorsionAngularBinStrings Public
Torsion Angular Bin Strings: 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 - molecular_balances Public
rinikerlab/molecular_balances’s past year of commit activity - TorsionMotifTorsionAngleDistributions Public
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsion Angle Distributions Across Different Environments
rinikerlab/TorsionMotifTorsionAngleDistributions’s past year of commit activity - lightweight-registration Public
lwreg is a lightweight registration system for chemical registration and data storage.
rinikerlab/lightweight-registration’s past year of commit activity - TorsionDistributionFitting Public
A tool for the automatic fitting of torsion motif angle distributions with Wrapped Mirrored Gaussians.
rinikerlab/TorsionDistributionFitting’s past year of commit activity - conformational_domino Public
rinikerlab/conformational_domino’s past year of commit activity - cooperative-free-energy Public
rinikerlab/cooperative-free-energy’s past year of commit activity
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