A python API for fragalysis (fragalysis.diamond.ac.uk)
☆13May 22, 2023Updated 2 years ago
Alternatives and similar repositories for fragalysis-api
Users that are interested in fragalysis-api are comparing it to the libraries listed below
Sorting:
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 3 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- ☆14May 9, 2018Updated 7 years ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 5 years ago
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- NAMD's psfgen + Python improvements☆16Sep 1, 2024Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- ☆35Mar 8, 2024Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Mar 26, 2019Updated 6 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Repository for the molecular structures related with Corona virusses and their re-processing☆64Mar 24, 2025Updated 11 months ago
- ☆15Jul 15, 2020Updated 5 years ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last week
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆20Sep 20, 2021Updated 4 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- ☆27Oct 27, 2021Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 25, 2026Updated last week
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago