choderalab / qmlify
☆41Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for qmlify
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆41Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- ☆31Updated 2 months ago
- ☆44Updated 4 years ago
- ☆33Updated 8 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 8 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ☆21Updated 4 years ago
- ☆25Updated 9 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 10 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆31Updated 3 weeks ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- ☆25Updated 3 weeks ago