lupoglaz / GromacsIPythonLinks
Using Gomacs from IPython notebook
☆19Updated 11 years ago
Alternatives and similar repositories for GromacsIPython
Users that are interested in GromacsIPython are comparing it to the libraries listed below
Sorting:
- open toolbox for structural comparison☆13Updated 6 years ago
- Normal Mode Analysis for Macromolecules☆18Updated 8 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆14Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 8 years ago
- Membrane protein builder and parameterizer☆19Updated 11 months ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 10 months ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- FragIt main repository☆26Updated 4 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- MMTSB Tool Set☆31Updated 3 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- PaDEL ws descriptors engine☆13Updated 7 years ago