General Apolo's Scientific Computing Center documentation. It includes Policies, Standards and Procedures. It may include technical solutions for common problems.
☆10Feb 26, 2026Updated last week
Alternatives and similar repositories for apolo-users
Users that are interested in apolo-users are comparing it to the libraries listed below
Sorting:
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- ☆13Sep 14, 2021Updated 4 years ago
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated last year
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 3 years ago
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆10Jun 5, 2023Updated 2 years ago
- Real world project from project based learning platform - darey.io☆12Jan 20, 2023Updated 3 years ago
- some generic (but hopefully still useful) recommendations on writing your thesis☆11Mar 24, 2023Updated 2 years ago
- Calculate the RMSD between two antibody structure (including nanobody and antibody).☆11May 19, 2023Updated 2 years ago
- ☆56Dec 15, 2025Updated 2 months ago
- Some ideas on methods for comparing classification models☆10May 17, 2020Updated 5 years ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆31Dec 23, 2025Updated 2 months ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated last month
- ☆18Sep 23, 2024Updated last year
- Moe Counter rewritten in TypeScript☆12Nov 30, 2024Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆59Updated this week
- ☆11Sep 3, 2025Updated 6 months ago
- calculating RMSD between 2 conformers with different atom names☆14Jan 13, 2021Updated 5 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 3 years ago
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Sep 27, 2019Updated 6 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 2 years ago
- A Model Context Protocol (MCP) server that provides access to the Protein Data Bank (PDB) - the worldwide repository of information about…☆20Dec 21, 2025Updated 2 months ago
- ☆18Jan 17, 2015Updated 11 years ago
- MGnify documentation and Jupyter Lab notebooks to support downstream analysis of MGnify data (EMBL-EBI's metagenomics platform)☆15Jul 31, 2025Updated 7 months ago
- ☆12Feb 7, 2023Updated 3 years ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago
- An IPython/Jupyter widget for interactive molecular visualization, based on Molstar. This is the Jupyter widget version of nano-protein-…☆44Nov 4, 2025Updated 4 months ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆26Oct 30, 2025Updated 4 months ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- This is a demo Terraform repository to set up AWS CodePipeline to test Terraform projects using tflint, Checkov, OPA, Terrascan, and Terr…☆16Mar 6, 2024Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated last year
- ZDOCK predictions and PDB structures in C++ and Python☆14Jan 1, 2024Updated 2 years ago
- Scripts used for virtual screening of small molecule inhibitors from ZINC database using Autodock Vina☆16Aug 25, 2014Updated 11 years ago
- 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
- [CVPR 2024] Improving out-of-distribution generalization in graphs via hierarchical semantic environments☆13Apr 17, 2025Updated 10 months ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆17Nov 19, 2024Updated last year
- Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooli…☆18Jun 7, 2025Updated 9 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- ☆58Nov 7, 2025Updated 3 months ago
- Python package to facilitate the use of popular docking software☆16Jun 1, 2023Updated 2 years ago