WahlOya / Tautobase
Contains relevant project files to publicly available tautomer database "Tautobase"
☆16Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for Tautobase
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆13Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Create molecular hashes☆27Updated 5 years ago
- ☆12Updated 2 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 7 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 4 months ago
- ☆41Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 3 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated 2 weeks ago
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- ☆13Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- Advanced toolkit for binding free energy calculations☆31Updated last month
- ☆29Updated last year