Reduce - tool for adding and correcting hydrogens in PDB files
☆183Jan 5, 2026Updated 6 months ago
Alternatives and similar repositories for reduce
Users that are interested in reduce are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆703Jul 3, 2026Updated 2 weeks ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- PDBFixer fixes problems in PDB files☆664Mar 10, 2026Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆173Apr 26, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆365Jul 14, 2026Updated last week
- Accurately speed up AutoDock Vina☆172Nov 7, 2023Updated 2 years ago
- Open-source protein-based pharmacophore modeling software☆42Feb 15, 2025Updated last year
- AutoDock Vina☆1,033Feb 25, 2026Updated 4 months ago
- Calculation of interatomic interactions in molecular structures☆137Sep 3, 2024Updated last year
- Protein and nucleic acid validation service☆98Mar 7, 2024Updated 2 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆444Jul 5, 2026Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆380Jul 10, 2026Updated last week
- An interoperable Python framework for biomolecular simulation.☆166Updated this week
- 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.
- Uni-Dock: a GPU-accelerated molecular docking program☆303Updated this week
- A deep learning framework for molecular docking☆955Jun 29, 2026Updated 3 weeks ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆101Jul 15, 2025Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆375Jul 13, 2026Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆402Jul 14, 2026Updated last week
- ☆85Jan 8, 2024Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- C-library for calculating Solvent Accessible Surface Areas☆200May 31, 2026Updated last month
- ☆58Dec 15, 2025Updated 7 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆55Jul 22, 2025Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated this week
- Plausibility checks for generated molecule poses.☆388Mar 7, 2026Updated 4 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆764Jun 19, 2024Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,546May 2, 2025Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Adding hydrogens to molecular models☆64Nov 24, 2025Updated 7 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Updated this week