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- db2_converter Public
hnlab/db2_converter’s past year of commit activity - wB97X-ML Public
Robust machine learning interatomic potentials (MLIPs) that achieve accuracy comparable to the ωB97X-D3BJ/def2-TZVPP quantum mechanical method on non-covalent interactions.
hnlab/wB97X-ML’s past year of commit activity - SUBDOCK Public Forked from docking-org/SUBDOCK
DOCK submit-related scripts with restart mechanism, supporting SGE, SLURM, GNU parallel and charity engine platform.
hnlab/SUBDOCK’s past year of commit activity - PDBBind-Opt Public Forked from THGLab/HiQBind
Workflow to clean up and fix structural problems in protein-ligand binding datasets
hnlab/PDBBind-Opt’s past year of commit activity - BindingNet Public
hnlab/BindingNet’s past year of commit activity - MetalDock Public Forked from MatthijsHak/MetalDock
Dock organometallic compounds to proteins/DNA/biomolecules
hnlab/MetalDock’s past year of commit activity - TorsionNet Public Forked from pfizer-opensource/TorsionNet
A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
hnlab/TorsionNet’s past year of commit activity
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