dkoes / Open-Source-Molecular-ModellingLinks
☆16Updated 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:
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- FragIt main repository☆26Updated 4 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆20Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- Flexible Artificial Intelligence Docking☆17Updated 3 weeks ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Applications using AMBIT and examples how to call AMBIT modules☆15Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated last week
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year