Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
☆81Dec 30, 2024Updated last year
Alternatives and similar repositories for iqb-2024
Users that are interested in iqb-2024 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Jul 15, 2024Updated 2 years ago
- 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
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 4 months ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆26Oct 18, 2025Updated 10 months ago
- ☆16Jun 23, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated 2 years ago
- Implementations of different GNNs from scratch for chemists☆180May 14, 2026Updated 3 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆59Updated this week
- PandaDock: Physics based Molecular Docking with GNN Scoring☆100Aug 24, 2026Updated last week
- Pipeline converting PDB files to docking-ready PDBQT format☆22Apr 23, 2025Updated last year
- ☆47Jan 8, 2026Updated 7 months 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
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆186Jul 8, 2026Updated last month
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆27Aug 14, 2023Updated 3 years 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.
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- Slides + Iframe = sliFrame☆54Apr 6, 2025Updated last year
- Alexandria Chemistry Toolkit☆18Aug 20, 2026Updated last week
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆114Jun 10, 2026Updated 2 months ago
- Molecular Dynamics for Experimentalists☆72Jul 28, 2026Updated last month
- Ligand-Protein Interaction Mapping☆84Aug 6, 2026Updated 3 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆34Jun 9, 2026Updated 2 months ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆146Jul 30, 2026Updated last month
- ☆72Aug 19, 2026Updated last week
- 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 tutorial for 3D computer graphics for bio-molecules and organic molecules☆28Jan 26, 2025Updated last year
- Hands-on workshop showing good software development practices to create a Python package.☆44Mar 18, 2026Updated 5 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆27Jul 21, 2024Updated 2 years ago
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated last month
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 9 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 8 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆64Mar 23, 2026Updated 5 months ago
- A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular stru…☆18Dec 8, 2025Updated 8 months ago
- ☆13May 24, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆29May 7, 2026Updated 3 months ago
- Dose response curves and DIP rates for cell proliferation data in Python☆16Aug 24, 2026Updated last week
- ☆27May 15, 2019Updated 7 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆50May 22, 2026Updated 3 months ago
- Generative AI for designing easily synthesizable small molecule drugs☆232Apr 27, 2026Updated 4 months ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆38Apr 25, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year