MobleyLab / GuthrieSolvLinks
Experimental small molecule hydration free energy dataset
☆30Updated 3 years ago
Alternatives and similar repositories for GuthrieSolv
Users that are interested in GuthrieSolv are comparing it to the libraries listed below
Sorting:
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated last week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 11 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 months ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Physical validation of molecular simulations☆56Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Create molecular hashes☆27Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- psi4+RDKit☆102Updated 3 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 10 months ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- ☆44Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆55Updated 7 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year