Python library for adaptive QM/MM methods
☆28Feb 10, 2020Updated 6 years ago
Alternatives and similar repositories for janus
Users that are interested in janus are comparing it to the libraries listed below
Sorting:
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Jan 19, 2026Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆106Updated this week
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- Jupyter notebook for an introduction to atomic-scale machine learning class☆17Nov 14, 2023Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 3 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆67Apr 7, 2021Updated 4 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 3 months ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- Polarisable force field for ionic liquids☆17Feb 11, 2026Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Nov 13, 2022Updated 3 years ago
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- ☆11Sep 2, 2024Updated last year
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 9 months ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆60Mar 10, 2026Updated last week
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- ☆42Mar 18, 2022Updated 4 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- ☆25Feb 28, 2023Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Jun 2, 2025Updated 9 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- blend molecules!☆41Oct 13, 2025Updated 5 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆46Aug 30, 2020Updated 5 years ago
- MRH's research code☆26Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago