Stars
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
Fast gpu-accelerated rigid-rigid docking onto protein backbones without a sequence.
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
Sidechain conditioning and modeling for full-atom protein sequence design
Tools to scrape publications & their metadata from pubmed, arxiv, medrxiv, biorxiv and chemrxiv.
PubMed scraper for async search on a list of keywords and concurrent extraction of all found URLs, returning a DataFrame/CSV containing all article data (title, abstract, authors, affiliations, etc)
Bilingual Language Model for Protein Sequence and Structure
HWaymentSteele / vde
Forked from cxhernandez/vdeVariational Autoencoder for Dimensionality Reduction of Time-Series
MoleculeKit: Your favorite molecule manipulation kit
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
Self-contained, minimalistic implementation of diffusion models with Pytorch.
Protein chemical shift prediction with PyTorch
Quick mapping of Uniprot sequences to PDB structures
PyMOL-wasm port's binary and html/javascript code
Model for predicting micro-millisecond motions from protein sequence and/or structure
Reduce - tool for adding and correcting hydrogens in PDB files
Colab Notebooks covering deep learning tools for biomolecular structure prediction and design
Saprot: Protein Language Model with Structural Alphabet (AA+3Di)
CLEAN: a contrastive learning model for high-quality functional prediction of proteins