mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
☆40Mar 19, 2026Updated last week
Alternatives and similar repositories for mdciao
Users that are interested in mdciao are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Python rich client for visual protein Sequence to Structure Analysis☆19Mar 13, 2026Updated last week
- A python module to plot secondary structure schemes☆25Mar 18, 2026Updated last week
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆44Mar 14, 2026Updated last week
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆25Feb 28, 2023Updated 3 years ago
- ☆19Nov 10, 2021Updated 4 years ago
- Visualization tool for changing networks☆20May 11, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Mar 10, 2026Updated 2 weeks ago
- Yasara Plugin for QM calculations☆14May 9, 2024Updated last year
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Feb 12, 2025Updated last year
- an integrated tool for molecular docking and virtual screening☆78Jun 19, 2025Updated 9 months ago
- ☆78Nov 25, 2025Updated 4 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.
- Structure-informed machine learning for kinase modeling☆62Updated this week
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- A Python library for structural cheminformatics☆105Nov 18, 2025Updated 4 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- protein structure prediction with precision☆27May 14, 2024Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆30Oct 22, 2025Updated 5 months ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- Correlation-based feature selection of Molecular Dynamics simulations☆29Nov 25, 2025Updated 4 months ago
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated last year
- 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.
- NMR Chemical Shifts from Molecular Dynamics Simulation☆14Sep 17, 2021Updated 4 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook☆49Feb 14, 2019Updated 7 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- Next generation sequence parameter library for proteins☆39Feb 18, 2026Updated last month
- ☆11Mar 28, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 3 weeks ago
- ☆16Sep 26, 2025Updated 6 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆13May 6, 2025Updated 10 months ago
- ☆16Jan 13, 2026Updated 2 months ago
- ☆35Oct 14, 2024Updated last year
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆139Jul 21, 2023Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated last year