Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction analysis, ligand strain analysis, MD simulation, and integrated design prioritization. Supports single receptors, but also multichain receptors, molecular glues, and PROTAC ternary complexes.
☆22Sep 11, 2026Updated last month
Alternatives and similar repositories for dock-postprocess
Users that are interested in dock-postprocess are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AI-powered MD trajectory analysis IDE with cpptraj, RAG, and 3D viewer☆13Mar 15, 2026Updated 7 months ago
- Claude AI plugin for PyMOL to control PyMOL with plain English☆17May 21, 2026Updated 5 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆70Jul 5, 2026Updated 4 months ago
- ANNalog package☆28Aug 27, 2026Updated 2 months ago
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Oct 22, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- Repository for Q and Q-FEP modules☆25Updated this week
- ☆19May 1, 2026Updated 6 months ago
- Amber MD agent tooling and MCP servers☆19Jun 16, 2026Updated 4 months ago
- ☆37Feb 20, 2026Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆20Feb 27, 2026Updated 8 months ago
- Molecular filtering for drug discovery.☆80Nov 1, 2026Updated last week
- ☆10Jul 29, 2025Updated last year
- 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.
- ☆23Jul 10, 2026Updated 3 months ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆66Sep 3, 2026Updated 2 months ago
- Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one …☆23Oct 29, 2026Updated last week
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated last month
- Virtual Medicinal Chemist, SAR reasoning☆44Jun 9, 2026Updated 5 months ago
- Fork of open-source PyMOL molecular visualization system refactored to run in MacOS/iOS using Metal.☆41Updated this week
- Tools for molecular Docking☆32Sep 22, 2026Updated last month
- A package to prepare SMILES databases (Protonation, neutralization, tautomers,..)☆52Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- Toolkit for large scale ADMET modelling☆31Updated this week
- ☆90Jul 19, 2023Updated 3 years ago
- Machine learning workflows for the OpenADMET project☆63Updated this week
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 8 months ago
- Fork of DiffDock designed for fine tuning.☆13Oct 26, 2025Updated last year
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆146Updated this week
- A fragment-based molecular assembly toolkit☆54Updated this week
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years 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.
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated last month
- PROTAC-Splitter: a machine learning framework designed for automated annotation of PROTAC substructures.☆31Updated this week
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆54Aug 27, 2026Updated 2 months ago
- A Python package that uses stratified sampling to sample the chemical space around different chemical Series.☆12Sep 19, 2026Updated last month
- ☆71Apr 24, 2026Updated 6 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆68Oct 29, 2026Updated last week