NostrumBioDiscovery
by NostrumBioDiscovery
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Packages
| Name | Latest Version | Summary | Updated | License |
|---|
| adaptive_pele | 1.7.3 | AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations | Mar 25, 2025 | Apache |
| pppele | 1.0.10 | Protein PELE Preparation | Mar 25, 2025 | Apache |
| pele_platform | 1.6.4 | Automatic platform to spawn PELE, AdaptivePELE, MSM_PELE ad frag_PELE jobs | Mar 25, 2025 | Apache |
| frag_pele | 3.1.4 | 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. | Mar 25, 2025 | Apache |
| lib_prep | 1.1.2 | Python package to analyse and prepare libraries of chemical compounds for molecular simulations. | Mar 25, 2025 | MIT |
| ploprottemp | 1.0.1 | Extract forcefield parameters of a small molecule using OPLS2005 | Mar 25, 2025 | Apache |
| fpdf | 1.7.2 | Simple PDF generation for Python (FPDF PHP port) | Mar 25, 2025 | Apache |
| prody | 1.10.10 | A Python Package for Protein Dynamics Analysis | Mar 25, 2025 | Apache |
| peleffy | 1.6.0 | — | Mar 31, 2026 | MIT |
| analogs_finder | 1.2.1 | Find analogs from query molecule and database | Mar 25, 2025 | Apache |
| msm_pele | 2.0.0 | Calculate absolute dG from applying Markov Stat Model analysis to Monte Carlo simulations | Mar 25, 2025 | Apache |
| miscellaneous | 1.0.0 | Miscellanous of python scripts for drug discovery | Mar 25, 2025 | Apache |
| growai | 1.0.0 | Coupling active learning approaches with generative models to automatically generate and rank 1M compounds. | Mar 25, 2025 | Apache |
| modtox | 1.0.0 | Structural based Machine learning technics to asses toxicological effects | Mar 25, 2025 | Apache |