choderalab / qmlifyLinks
☆43Updated 3 years ago
Alternatives and similar repositories for qmlify
Users that are interested in qmlify are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- The public versio☆54Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- ☆25Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated 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…☆31Updated 2 months ago
- ☆45Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- ☆28Updated 2 weeks ago
- ☆21Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 5 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆20Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- ☆34Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- ☆29Updated last year