| Package Name | Access | Summary | Updated |
|---|---|---|---|
| peleffy | public | No Summary | 2025-03-25 |
| ploprottemp | public | Extract forcefield parameters of a small molecule using OPLS2005 | 2025-03-25 |
| pppele | public | Protein PELE Preparation | 2025-03-25 |
| lib_prep | public | Python package to analyse and prepare libraries of chemical compounds for molecular simulations. | 2025-03-25 |
| growai | public | Coupling active learning approaches with generative models to automatically generate and rank 1M compounds. | 2025-03-25 |
| pele_platform | public | Automatic platform to spawn PELE, AdaptivePELE, MSM_PELE ad frag_PELE jobs | 2025-03-25 |
| adaptive_pele | public | AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations | 2025-03-25 |
| frag_pele | public | FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space. | 2025-03-25 |
| prody | public | A Python Package for Protein Dynamics Analysis | 2025-03-25 |
| fpdf | public | Simple PDF generation for Python (FPDF PHP port) | 2025-03-25 |
| msm_pele | public | Calculate absolute dG from applying Markov Stat Model analysis to Monte Carlo simulations | 2025-03-25 |
| miscellaneous | public | Miscellanous of python scripts for drug discovery | 2025-03-25 |
| modtox | public | Structural based Machine learning technics to asses toxicological effects | 2025-03-25 |
| analogs_finder | public | Find analogs from query molecule and database | 2025-03-25 |
