armsd / aRMSDLinks
open toolbox for structural comparison
☆13Updated 7 years ago
Alternatives and similar repositories for aRMSD
Users that are interested in aRMSD are comparing it to the libraries listed below
Sorting:
- Using Gomacs from IPython notebook☆20Updated 11 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- faster docking☆19Updated 4 years ago
- FragIt main repository☆26Updated 9 months ago
- Tautomer ratios in solution☆27Updated 4 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 7 years ago
- Normal Mode Analysis for Macromolecules☆18Updated 8 years ago
- ☆14Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Lab policies, training, style guides, etc.☆35Updated 2 months ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- ☆44Updated 3 years ago
- 2D/3D generation for small compounds☆33Updated 6 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆29Updated last year
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- PCA and normal mode analysis of proteins☆20Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago