ElsevierSoftwareX / SOFTX-D-16-00070Links
python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711016300395. To cite the Software Update Publication: https://www.sciencedirect.com/science/article/pii/S2352711018300141.
☆13Updated 9 years ago
Alternatives and similar repositories for SOFTX-D-16-00070
Users that are interested in SOFTX-D-16-00070 are comparing it to the libraries listed below
Sorting:
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 9 years ago
- Python Modeling Interface☆14Updated last month
- Flexible Artificial Intelligence Docking☆17Updated 5 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- Protein preparation for MD, made faster and easier !☆14Updated 2 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Updated 7 years ago
- MMTSB Tool Set☆33Updated this week
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Updated 11 years ago
- ☆12Updated 7 years ago
- Using Gomacs from IPython notebook☆20Updated 11 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆16Updated 6 years ago
- ☆11Updated 3 months ago
- ☆13Updated 7 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- ☆16Updated 9 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Updated 4 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 4 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Updated 3 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Updated 3 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Updated 5 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12Updated 8 months ago
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆11Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Protein-Protein Docking using Genetic Algorithm☆19Updated this week
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year