A repo for analysis of ensembles of protein-ligand complexes
☆30Jan 22, 2026Updated last month
Alternatives and similar repositories for fragalysis-package
Users that are interested in fragalysis-package are comparing it to the libraries listed below
Sorting:
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆35Mar 8, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆17Dec 5, 2024Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆36Feb 3, 2026Updated last month
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- ☆13May 15, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- LillyMol Public Code☆130Aug 28, 2025Updated 6 months ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆17Jul 30, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆18Mar 31, 2021Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago