☆46Dec 30, 2025Updated 2 months ago
Alternatives and similar repositories for libraryPDB
Users that are interested in libraryPDB are comparing it to the libraries listed below
Sorting:
- Neural Iterative Selection-Expansion using LigandMPNN/LASErMPNN and Boltz-2x☆31Feb 12, 2026Updated 2 weeks ago
- All-Atom (Including Hydrogen!) Ligand-Conditioned Protein Sequence Design & Sidechain Packing GNN☆27Feb 18, 2026Updated last week
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 11 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated 10 months ago
- ☆60Feb 4, 2026Updated 3 weeks ago
- Ligand-Protein Interaction Mapping☆80May 1, 2025Updated 10 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- LillyMol Public Code☆16Updated this week
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆15Oct 25, 2024Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆14Dec 31, 2024Updated last year
- ☆46Nov 19, 2025Updated 3 months ago
- ☆13Jan 30, 2025Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Implementation of SCINS☆15Nov 6, 2024Updated last year
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- ☆30Feb 6, 2026Updated 3 weeks ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 2 months ago
- ☆15Jun 11, 2021Updated 4 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆88Oct 6, 2025Updated 4 months ago
- A genomics pipeline build on top of the GATK Queue framework. Main repository: https://github.com/NationalGenomicsInfrastructure/piper (m…☆21Sep 6, 2016Updated 9 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- MAGPIE☆16May 5, 2024Updated last year
- ☆35Mar 8, 2024Updated last year
- A lightweight, fast pocket finder in Python.☆82Jan 20, 2026Updated last month
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching☆44May 22, 2025Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- This repository is the official repository for BInD (Bond and Interaction generating Diffusion model)☆29Jul 24, 2025Updated 7 months ago
- Protein prediction models implemented with Modal☆30Feb 22, 2026Updated last week
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- ☆18Jul 14, 2024Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆24Oct 18, 2025Updated 4 months ago
- A tool for 2D protein visualization aimed at improving the comparability of protein structures through standardized 2D visualizations.☆21Jul 31, 2025Updated 7 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated this week