armsd / aRMSD
open toolbox for structural comparison
☆13Updated 6 years ago
Alternatives and similar repositories for aRMSD:
Users that are interested in aRMSD are comparing it to the libraries listed below
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆17Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆14Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 11 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆18Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 6 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated last week
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated this week
- ☆43Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆21Updated this week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 9 months ago
- ☆13Updated 5 years ago
- Create molecular hashes☆27Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year