Yasara Plugin for QM calculations
☆14May 9, 2024Updated last year
Alternatives and similar repositories for GUIDE
Users that are interested in GUIDE are comparing it to the libraries listed below
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Nov 22, 2024Updated last year
- ☆28Jul 2, 2025Updated 8 months ago
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- script to visualize results from an ORCA NEB run☆17Feb 5, 2024Updated 2 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Aug 18, 2025Updated 7 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- ☆88Oct 9, 2025Updated 5 months ago
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 7 months ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆38Feb 27, 2026Updated 3 weeks ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- A COMSOL-PHREEQC coupled python framework for reactive transport modeling in unsaturated soil and saturated groundwater☆19Feb 9, 2026Updated last month
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated 3 weeks ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Jun 19, 2021Updated 4 years ago
- The pDynamo molecular modeling and simulation program☆47Nov 24, 2025Updated 3 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- ☆21Dec 11, 2024Updated last year
- A Consensus Docking Plugin for PyMOL☆81Jun 10, 2024Updated last year
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Mar 2, 2026Updated 2 weeks ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 7 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Aug 17, 2017Updated 8 years ago
- ☆12Jul 30, 2019Updated 6 years ago
- Map genetic variants and protein positions to protein interfaces in 3D☆13Sep 22, 2023Updated 2 years ago