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atom3d
ATOM3D: tasks on molecules in three dimensionsgvp-pytorch
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structuregvp
Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structureDIPS
Database of Interacting Protein Structures (DIPS)pensa
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.combind
Integrated physics-based and ligand-based modeling.FRAME
Fragment-based Molecular ExpansionGPCR-mining
Functions to scrape GPCR data from the web.tf-singularity
Tensorflow singularity containergert
atom3
Atomic Data Processingadaptive_sampling
Implementation contained in "How effectively can adaptive sampling methods capture spontaneous ligand binding"med15
arrestin-ensembles
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