WahlOya / TautobaseLinks
Contains relevant project files to publicly available tautomer database "Tautobase"
☆19Updated 3 years ago
Alternatives and similar repositories for Tautobase
Users that are interested in Tautobase are comparing it to the libraries listed below
Sorting:
- Create molecular hashes☆27Updated 6 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- fast functionalisation of molecules☆37Updated 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
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Package for consistent reporting of relative free energy results☆40Updated 2 weeks ago
- ☆23Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆33Updated 4 months ago
- Endstate corrections from MM to QML potential☆14Updated last year
- ☆13Updated 6 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- Model Evaluation Toolkit☆27Updated 6 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- ☆44Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated last month
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated 2 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated 2 weeks ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago