PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
☆173Apr 26, 2026Updated 3 months ago
Alternatives and similar repositories for pdb2pqr
Users that are interested in pdb2pqr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Software for biomolecular electrostatics and solvation calculations☆135Sep 7, 2024Updated last year
- PDBFixer fixes problems in PDB files☆666Mar 10, 2026Updated 4 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆367Jul 14, 2026Updated last week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆403Jul 14, 2026Updated last week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆259May 20, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Reduce - tool for adding and correcting hydrogens in PDB files☆183Jan 5, 2026Updated 6 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆377Jul 13, 2026Updated last week
- Interface for AutoDock, molecule parameterization☆381Jul 10, 2026Updated 2 weeks ago
- A dependency-free cross-platform swiss army knife for PDB files.☆457Jun 10, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Python interface of cpptraj☆191Mar 6, 2026Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆514Updated this week
- A Python Package for Protein Dynamics Analysis☆554Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 9 months ago
- An interoperable Python framework for biomolecular simulation.☆167Updated this week
- Calculation of interatomic interactions in molecular structures☆137Sep 3, 2024Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Jul 17, 2026Updated last week
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- Uni-Dock: a GPU-accelerated molecular docking program☆303Updated this week
- Predict the binding affinity of protein-protein complexes from structural data☆192Oct 3, 2025Updated 9 months ago
- HTMD: Programming Environment for Molecular Discovery☆275Jul 16, 2026Updated last week
- ☆145Nov 18, 2018Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- C-library for calculating Solvent Accessible Surface Areas☆200May 31, 2026Updated last month
- Accurate prediction of protein pKa with representation learning☆46Feb 15, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks ago
- AutoDock Vina☆1,040Feb 25, 2026Updated 5 months ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- AutoDock for GPUs and other accelerators☆604Jul 17, 2026Updated last week
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 9 months ago
- A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files☆179Oct 10, 2019Updated 6 years ago
- Collected scripts for Pymol☆529Mar 1, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆334Jan 7, 2026Updated 6 months ago
- Biomolecular simulation trajectory/data analysis.☆166Jul 16, 2026Updated last week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆491Mar 9, 2026Updated 4 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆704Jul 3, 2026Updated 3 weeks ago