jensengroup / protonator
Quick and dirty protonation
☆16Updated 2 years ago
Alternatives and similar repositories for protonator:
Users that are interested in protonator are comparing it to the libraries listed below
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- ☆29Updated last year
- ☆11Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 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…☆52Updated 9 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- ☆26Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- ☆10Updated 5 years ago
- ☆21Updated 4 months ago
- ☆43Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆33Updated 11 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated 2 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- Robust Equilibration Detection☆18Updated this week
- ☆26Updated last week