schrodinger / maeparserLinks
maestro file parser
☆25Updated 3 weeks ago
Alternatives and similar repositories for maeparser
Users that are interested in maeparser are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- pKa estimates for proteins using an ensemble approach☆28Updated 8 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆34Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A comprehensive toolkit for predicting free energies☆53Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- Sire Molecular Simulations Framework☆57Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆69Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆46Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated this week
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆39Updated last month
- ☆34Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆97Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated 2 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Access to data for workshops and extended tests of MDAnalysis.☆17Updated 9 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- An open set of tools for automating tasks relating to small molecules☆66Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆96Updated 9 months ago
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- ☆80Updated 10 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago