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:
- Create molecular hashes☆27Updated 6 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 2 weeks ago
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- 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…☆55Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated last week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆31Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- psi4+RDKit☆102Updated 5 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago