Dock organometallic compounds to proteins/DNA/biomolecules
☆21May 26, 2025Updated 10 months ago
Alternatives and similar repositories for MetalDock
Users that are interested in MetalDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆20Dec 15, 2025Updated 3 months ago
- an integrated tool for molecular docking and virtual screening☆79Jun 19, 2025Updated 9 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- ☆26Jul 23, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆16Dec 2, 2025Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated 2 weeks ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆69Aug 1, 2022Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 2 months ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated last year
- A fast sampling and analysis tool for biomolecules☆16Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆31Mar 14, 2026Updated last month
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆36Updated this week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated 2 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆248Feb 18, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last month
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆76Mar 18, 2026Updated 3 weeks ago
- ☆21Dec 11, 2024Updated last year
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆13Jul 27, 2024Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 7 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- Target prediction☆14May 8, 2020Updated 5 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Alexandria Chemistry Toolkit☆16Updated this week
- Public version for DistPepFold☆10Jul 17, 2025Updated 8 months ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Aug 28, 2023Updated 2 years ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆15Jan 1, 2025Updated last year
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 8 months ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated 9 months ago