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☆80Updated last week
- Create molecular hashes☆27Updated 6 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- Package for consistent reporting of relative free energy results☆40Updated 3 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years 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
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- ☆44Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- psi4+RDKit☆104Updated 6 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- ☆22Updated 3 years ago
- 📐 Symmetry-corrected RMSD in Python☆108Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago