☆16May 11, 2016Updated 9 years ago
Alternatives and similar repositories for Open-Source-Molecular-Modelling
Users that are interested in Open-Source-Molecular-Modelling are comparing it to the libraries listed below
Sorting:
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- Open source library to work with molecular systems☆13Feb 17, 2026Updated last week
- Simulation code for the prediction of RNA structures.☆13Jan 21, 2025Updated last year
- ☆13Jul 11, 2017Updated 8 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 6 months ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years 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
- Model-based clustering package for mixed data☆13Jun 16, 2025Updated 8 months ago
- ☆12Nov 28, 2025Updated 3 months ago
- A library for solving POMDPs☆11Apr 15, 2025Updated 10 months ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Oct 8, 2021Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- to assess structural quality of RNA using 3D CNN☆13Aug 17, 2018Updated 7 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
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Nov 26, 2025Updated 3 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Python utilities for handling Rosetta output and PDB files☆16Sep 26, 2011Updated 14 years ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 7 months ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Core utilities for single-cell RNA-seq☆12Apr 13, 2025Updated 10 months ago
- SMILES Toolkit☆25Jul 9, 2025Updated 7 months ago
- Nudged-Elastic Band implementation in python☆25Dec 31, 2016Updated 9 years ago