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3dlinker

abdockgen

alphafold_finetune

Python code for fine-tuning AlphaFold to perform protein-peptide binding predictions

atomrefine

3D equivariant neural networks for all-atom refinement of protein tertiary structures

atse

Code for paper "ATSE: a peptide toxicity predictor by exploiting structural and evolutionary information based on graph neural network and attention mechanism"

attnpacker

Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

bindingsitesfromfragments

De novo design of small molecule binding sites into proteins

bindpredict

Prediction of binding residues for metal ions, nucleic acids, and small molecules.

businessrequirements

Loan Evaluation

clofnet

co-vae

coarsegrainingvae

Geometric super-resolution for molecular geometries

contact-geometry

data-science-projects

Collection of data science projects in Python

data_efficient_grammar

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

ddpm-proteins

A denoising diffusion probabilistic model (DDPM) tailored for conditional generation of protein distograms

deeprefine

A geometric deep learning method for refining and assessing protein complex structures.

deeprmsd-vina_optimization

DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.

diffab

✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)

diffusionproteinligand

dig

A library for graph deep learning research

dlpacker

DLPacker

druidom

DRUIDom (DRUg Interacting Domains): a computational method for predicting new drug/compound - target protein interactions for drug discovery and repurposing, via mapping ligands to structural domains

e3_diffusion_for_molecules

eghn

[NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".

equi_self_attn

equifold

Official code repository for EquiFold

equippis

E(3) equivariant graph neural network for PPI site prediction

equivariant_electron_density

Generate and predict molecular electron densities with Euclidean Neural Networks

fastfold

Optimizing AlphaFold Training and Inference on GPU Clusters