AngelRuizMoreno / Jupyter_DockLinks
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
☆268Updated last year
Alternatives and similar repositories for Jupyter_Dock
Users that are interested in Jupyter_Dock are comparing it to the libraries listed below
Sorting:
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Interface for AutoDock, molecule parameterization☆257Updated 2 weeks ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆264Updated 3 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆329Updated this week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆356Updated 9 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 2 months ago
- Cloud-based molecular simulations for everyone☆437Updated last week
- Official repo of the modular BioExcel version of HADDOCK☆167Updated this week
- Let LLM run your MDs.☆211Updated 2 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆287Updated 4 months ago
- Application to assign secondary structure to proteins☆201Updated last week
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆157Updated 3 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆291Updated last year
- Official repository for the Deep Docking protocol☆120Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆252Updated last year
- Protein-ligand structure prediction☆217Updated 10 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆301Updated last year
- PDBFixer fixes problems in PDB files☆548Updated 3 months ago
- Protein hallucination and inpainting with RoseTTAFold☆260Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- ☆321Updated 10 months ago
- A Python library for structural cheminformatics☆101Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- ChatMol☆230Updated 3 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- Predict the structure of immune receptor proteins☆141Updated 4 months ago
- Accurately speed up AutoDock Vina☆152Updated last year
- Predict the binding affinity of protein-protein complexes from structural data☆135Updated 2 months ago
- Public RFDiffusionAA repo☆399Updated 11 months ago
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆311Updated 7 months ago