Pipeline converting PDB files to docking-ready PDBQT format
☆22Apr 23, 2025Updated last year
Alternatives and similar repositories for dock-prep
Users that are interested in dock-prep are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- ☆17Dec 7, 2024Updated last year
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 8 months ago
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆93Jun 3, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- LillyMol Public Code☆17Updated this week
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 8 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆27Jul 21, 2024Updated 2 years ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆98Feb 25, 2026Updated 4 months ago
- A toolbox for Alphafold-related workflows☆22Jul 9, 2026Updated last week
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- A tutorial for 3D computer graphics for bio-molecules and organic molecules☆28Jan 26, 2025Updated last year
- ☆47Jan 8, 2026Updated 6 months ago
- Code used to mine surfaces.☆35Feb 23, 2025Updated last year
- 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.
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆183Jul 8, 2026Updated last week
- Elaborate Tutorial for Teaching Molecular Dynamics directed to university students in their graduate program. The course is designed to b…☆43Sep 11, 2025Updated 10 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆85Nov 18, 2025Updated 8 months ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated last year
- ☆46Dec 30, 2025Updated 6 months ago
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- ☆36Jun 10, 2025Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Nov 20, 2025Updated 8 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.
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- an integrated tool for molecular docking and virtual screening☆83Jun 12, 2026Updated last month
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated this week
- ☆68Jul 7, 2026Updated 2 weeks ago
- GUI for Boltz☆35Jun 11, 2025Updated last year
- The database and API backend for ZincBind - the database of zinc binding sites☆16Apr 8, 2025Updated last year
- A meticulously curated resource list focused on computational methods for drug discovery.☆133Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- ☆27Mar 9, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- Software for automated molecular dynamics exploration☆116Updated this week
- Official implementation for the paper "EBMDOCK: NEURAL PROBABILISTIC PROTEIN-PROTEIN DOCKING VIA A DIFFERENTIABLE ENERGY-BASED MODEL" (IC…☆14Apr 24, 2024Updated 2 years ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated last year
- Tools for molecular Docking☆28Jul 24, 2025Updated 11 months ago
- ☆38Mar 8, 2024Updated 2 years ago
- ☆119Jan 19, 2022Updated 4 years ago