An MPI based parallel implementation of Autodock Vina
☆17Apr 3, 2020Updated 5 years ago
Alternatives and similar repositories for mpi-vina
Users that are interested in mpi-vina are comparing it to the libraries listed below
Sorting:
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Updated this week
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A library for solving POMDPs☆11Apr 15, 2025Updated 10 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- AsynchroNous Disk-based Representation of MassivE DAta: An R package aimed at replacing ff for storing large data objects.☆11Nov 21, 2025Updated 3 months ago
- ☆12Mar 26, 2020Updated 5 years ago
- Ligand-Receptor docking with AutoDock Vina☆12Mar 21, 2024Updated last year
- ☆12Nov 28, 2025Updated 3 months ago
- Model-based clustering package for mixed data☆13Jun 16, 2025Updated 8 months ago
- ☆11Oct 23, 2025Updated 4 months ago
- The Databionic swarm is an unsupervised machine learning method for cluster analysis and the visualization of structures of high-dimensio…☆12May 15, 2024Updated last year
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- A bash script for an automated Rosetta Abinitio folding simulation on an HPC☆11Aug 29, 2020Updated 5 years ago
- Core utilities for single-cell RNA-seq☆12Apr 13, 2025Updated 10 months ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Light weight R package to do fast data splitting for cross-validation or train/valid/test splits☆13Apr 6, 2025Updated 11 months ago
- Clustering and Predictions with Multi-Task Gaussian Processes☆20Feb 27, 2026Updated last week
- 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
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- ☆12Oct 21, 2018Updated 7 years ago